1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate

C164H172Cl12N24O22S — CID 158823636

IUPAC1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CN1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNS(C)(=O)=O.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OC.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OCC
InChIInChI=1S/C29H30Cl2N4O3.C29H32Cl2N4O2.C28H30Cl2N4O3.C27H30Cl2N4O4S.C26H26Cl2N4O5.C25H24Cl2N4O5/c1-4-18-14-23(38-3)28(31)26(27(18)30)19-7-8-21-20(13-19)15-32-24(33-21)12-17-11-22(29(37)34-9-6-10-34)35(16-17)25(36)5-2;1-4-19-14-24(37-3)29(31)27(28(19)30)20-7-8-23-21(13-20)15-32-25(33-23)12-18-11-22(17-34-9-6-10-34)35(16-18)26(36)5-2;1-5-18-12-23(37-4)28(30)26(27(18)29)19-7-8-22-20(11-19)13-32-24(33-22)10-17-9-21(14-31-16(3)35)34(15-17)25(36)6-2;1-5-17-12-22(37-3)27(29)25(26(17)28)18-7-8-21-19(11-18)13-30-23(32-21)10-16-9-20(14-31-38(4,35)36)33(15-16)24(34)6-2;1-5-21(33)32-13-16(10-18(32)25(34)37-6-2)30-26-29-12-15-9-14(7-8-17(15)31-26)22-23(27)19(35-3)11-20(36-4)24(22)28;1-5-20(32)31-12-15(9-17(31)24(33)36-4)29-25-28-11-14-8-13(6-7-16(14)30-25)21-22(26)18(34-2)10-19(35-3)23(21)27/h5,7-8,13-15,17,22H,2,4,6,9-12,16H2,1,3H3;5,7-8,13-15,18,22H,2,4,6,9-12,16-17H2,1,3H3;6-8,11-13,17,21H,2,5,9-10,14-15H2,1,3-4H3,(H,31,35);6-8,11-13,16,20,31H,2,5,9-10,14-15H2,1,3-4H3;5,7-9,11-12,16,18H,1,6,10,13H2,2-4H3,(H,29,30,31);5-8,10-11,15,17H,1,9,12H2,2-4H3,(H,28,29,30)/t17-,22+;18-,22+;17-,21+;16-,20+;16-,18-;15-,17-/m111100/s1
InChIKeyIWEISQWQSBARML-JRALGHOZSA-N
MW3288.83 g/mol
LogP30.22
Rot. Bonds47

About 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate

1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate (PubChem CID 158823636) has the molecular formula C164H172Cl12N24O22S and a molecular weight of 3288.83 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate
PubChem CID158823636
Molecular FormulaC164H172Cl12N24O22S
Molecular Weight3288.83 g/mol
Exact Mass3280.91
IUPAC Name1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CN1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNS(C)(=O)=O.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OC.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OCC
InChIInChI=1S/C29H30Cl2N4O3.C29H32Cl2N4O2.C28H30Cl2N4O3.C27H30Cl2N4O4S.C26H26Cl2N4O5.C25H24Cl2N4O5/c1-4-18-14-23(38-3)28(31)26(27(18)30)19-7-8-21-20(13-19)15-32-24(33-21)12-17-11-22(29(37)34-9-6-10-34)35(16-17)25(36)5-2;1-4-19-14-24(37-3)29(31)27(28(19)30)20-7-8-23-21(13-20)15-32-25(33-23)12-18-11-22(17-34-9-6-10-34)35(16-18)26(36)5-2;1-5-18-12-23(37-4)28(30)26(27(18)29)19-7-8-22-20(11-19)13-32-24(33-22)10-17-9-21(14-31-16(3)35)34(15-17)25(36)6-2;1-5-17-12-22(37-3)27(29)25(26(17)28)18-7-8-21-19(11-18)13-30-23(32-21)10-16-9-20(14-31-38(4,35)36)33(15-16)24(34)6-2;1-5-21(33)32-13-16(10-18(32)25(34)37-6-2)30-26-29-12-15-9-14(7-8-17(15)31-26)22-23(27)19(35-3)11-20(36-4)24(22)28;1-5-20(32)31-12-15(9-17(31)24(33)36-4)29-25-28-11-14-8-13(6-7-16(14)30-25)21-22(26)18(34-2)10-19(35-3)23(21)27/h5,7-8,13-15,17,22H,2,4,6,9-12,16H2,1,3H3;5,7-8,13-15,18,22H,2,4,6,9-12,16-17H2,1,3H3;6-8,11-13,17,21H,2,5,9-10,14-15H2,1,3-4H3,(H,31,35);6-8,11-13,16,20,31H,2,5,9-10,14-15H2,1,3-4H3;5,7-9,11-12,16,18H,1,6,10,13H2,2-4H3,(H,29,30,31);5-8,10-11,15,17H,1,9,12H2,2-4H3,(H,28,29,30)/t17-,22+;18-,22+;17-,21+;16-,20+;16-,18-;15-,17-/m111100/s1
InChIKeyIWEISQWQSBARML-JRALGHOZSA-N
XLogP30.22
TPSA525.86 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds47
Heavy Atoms223
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003288.83
LogP ≤ 530.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate?
The IUPAC name of 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate (CID 158823636) is 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CN1CCC1.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(CC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNS(C)(=O)=O.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OC.C=CC(=O)N1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)OCC.
What is the InChIKey of 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate?
The InChIKey is IWEISQWQSBARML-JRALGHOZSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3.C29H32Cl2N4O2.C28H30Cl2N4O3.C27H30Cl2N4O4S.C26H26Cl2N4O5.C25H24Cl2N4O5/c1-4-18-14-23(38-3)28(31)26(27(18)30)19-7-8-21-20(13-19)15-32-24(33-21)12-17-11-22(29(37)34-9-6-10-34)35(16-17)25(36)5-2;1-4-19-14-24(37-3)29(31)27(28(19)30)20-7-8-23-21(13-20)15-32-25(33-23)12-18-11-22(17-34-9-6-10-34)35(16-18)26(36)5-2;1-5-18-12-23(37-4)28(30)26(27(18)29)19-7-8-22-20(11-19)13-32-24(33-22)10-17-9-21(14-31-16(3)35)34(15-17)25(36)6-2;1-5-17-12-22(37-3)27(29)25(26(17)28)18-7-8-21-19(11-18)13-30-23(32-21)10-16-9-20(14-31-38(4,35)36)33(15-16)24(34)6-2;1-5-21(33)32-13-16(10-18(32)25(34)37-6-2)30-26-29-12-15-9-14(7-8-17(15)31-26)22-23(27)19(35-3)11-20(36-4)24(22)28;1-5-20(32)31-12-15(9-17(31)24(33)36-4)29-25-28-11-14-8-13(6-7-16(14)30-25)21-22(26)18(34-2)10-19(35-3)23(21)27/h5,7-8,13-15,17,22H,2,4,6,9-12,16H2,1,3H3;5,7-8,13-15,18,22H,2,4,6,9-12,16-17H2,1,3H3;6-8,11-13,17,21H,2,5,9-10,14-15H2,1,3-4H3,(H,31,35);6-8,11-13,16,20,31H,2,5,9-10,14-15H2,1,3-4H3;5,7-9,11-12,16,18H,1,6,10,13H2,2-4H3,(H,29,30,31);5-8,10-11,15,17H,1,9,12H2,2-4H3,(H,28,29,30)/t17-,22+;18-,22+;17-,21+;16-,20+;16-,18-;15-,17-/m111100/s1.
What are the key properties of 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate?
1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate has a molecular weight of 3288.83 g/mol, XLogP of 30.22, 47 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S,4R)-2-(azetidin-1-ylmethyl)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide;ethyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate;methyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 158823636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).