tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide

C169H185Cl12N23O27 — CID 161224681

IUPACtert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](CNC(C)=O)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN5C(=O)c6ccccc6C5=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CNC(C)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CO)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C35H34Cl2N4O6.C29H34Cl2N4O5.C27H32Cl2N4O4.C27H28Cl2N4O4.C27H31Cl2N3O5.C24H26Cl2N4O3/c1-35(2,3)47-34(44)40-17-19(12-22(40)18-41-32(42)23-8-6-7-9-24(23)33(41)43)13-28-38-16-21-14-20(10-11-25(21)39-28)29-30(36)26(45-4)15-27(46-5)31(29)37;1-16(36)32-14-20-9-17(15-35(20)28(37)40-29(2,3)4)10-24-33-13-19-11-18(7-8-21(19)34-24)25-26(30)22(38-5)12-23(39-6)27(25)31;1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-5-24(35)33-14-16(8-19(33)13-30-15(2)34)9-23-31-12-18-10-17(6-7-20(18)32-23)25-26(28)21(36-3)11-22(37-4)27(25)29;1-27(2,3)37-26(34)32-13-15(8-18(32)14-33)9-22-30-12-17-10-16(6-7-19(17)31-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-13(31)27-12-17-6-14(10-28-17)7-21-29-11-16-8-15(4-5-18(16)30-21)22-23(25)19(32-2)9-20(33-3)24(22)26/h6-11,14-16,19,22H,12-13,17-18H2,1-5H3;7-8,11-13,17,20H,9-10,14-15H2,1-6H3,(H,32,36);6-7,10-11,13,15,18H,8-9,12,14,30H2,1-5H3;5-7,10-12,16,19H,1,8-9,13-14H2,2-4H3,(H,30,34);6-7,10-12,15,18,33H,8-9,13-14H2,1-5H3;4-5,8-9,11,14,17,28H,6-7,10,12H2,1-3H3,(H,27,31)/t19-,22+;17-,20+;15-,18+;16-,19+;15-,18+;14-,17+/m111111/s1
InChIKeyUXYQPJUVVJCDNP-MPBAETEDSA-N
MW3395.91 g/mol
LogP33.52
Rot. Bonds41

About tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide

tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 161224681) has the molecular formula C169H185Cl12N23O27 and a molecular weight of 3395.91 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide
PubChem CID161224681
Molecular FormulaC169H185Cl12N23O27
Molecular Weight3395.91 g/mol
Exact Mass3388.01
IUPAC Nametert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](CNC(C)=O)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN5C(=O)c6ccccc6C5=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CNC(C)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CO)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C35H34Cl2N4O6.C29H34Cl2N4O5.C27H32Cl2N4O4.C27H28Cl2N4O4.C27H31Cl2N3O5.C24H26Cl2N4O3/c1-35(2,3)47-34(44)40-17-19(12-22(40)18-41-32(42)23-8-6-7-9-24(23)33(41)43)13-28-38-16-21-14-20(10-11-25(21)39-28)29-30(36)26(45-4)15-27(46-5)31(29)37;1-16(36)32-14-20-9-17(15-35(20)28(37)40-29(2,3)4)10-24-33-13-19-11-18(7-8-21(19)34-24)25-26(30)22(38-5)12-23(39-6)27(25)31;1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-5-24(35)33-14-16(8-19(33)13-30-15(2)34)9-23-31-12-18-10-17(6-7-20(18)32-23)25-26(28)21(36-3)11-22(37-4)27(25)29;1-27(2,3)37-26(34)32-13-15(8-18(32)14-33)9-22-30-12-17-10-16(6-7-19(17)31-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-13(31)27-12-17-6-14(10-28-17)7-21-29-11-16-8-15(4-5-18(16)30-21)22-23(25)19(32-2)9-20(33-3)24(22)26/h6-11,14-16,19,22H,12-13,17-18H2,1-5H3;7-8,11-13,17,20H,9-10,14-15H2,1-6H3,(H,32,36);6-7,10-11,13,15,18H,8-9,12,14,30H2,1-5H3;5-7,10-12,16,19H,1,8-9,13-14H2,2-4H3,(H,30,34);6-7,10-12,15,18,33H,8-9,13-14H2,1-5H3;4-5,8-9,11,14,17,28H,6-7,10,12H2,1-3H3,(H,27,31)/t19-,22+;17-,20+;15-,18+;16-,19+;15-,18+;14-,17+/m111111/s1
InChIKeyUXYQPJUVVJCDNP-MPBAETEDSA-N
XLogP33.52
TPSA586.87 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms231
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003395.91
LogP ≤ 533.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide (CID 161224681) is tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1CNC(C)=O.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](CNC(C)=O)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CN5C(=O)c6ccccc6C5=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CNC(C)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@H]4C[C@@H](CO)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is UXYQPJUVVJCDNP-MPBAETEDSA-N. The full InChI is InChI=1S/C35H34Cl2N4O6.C29H34Cl2N4O5.C27H32Cl2N4O4.C27H28Cl2N4O4.C27H31Cl2N3O5.C24H26Cl2N4O3/c1-35(2,3)47-34(44)40-17-19(12-22(40)18-41-32(42)23-8-6-7-9-24(23)33(41)43)13-28-38-16-21-14-20(10-11-25(21)39-28)29-30(36)26(45-4)15-27(46-5)31(29)37;1-16(36)32-14-20-9-17(15-35(20)28(37)40-29(2,3)4)10-24-33-13-19-11-18(7-8-21(19)34-24)25-26(30)22(38-5)12-23(39-6)27(25)31;1-27(2,3)37-26(34)33-14-15(8-18(33)12-30)9-22-31-13-17-10-16(6-7-19(17)32-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-5-24(35)33-14-16(8-19(33)13-30-15(2)34)9-23-31-12-18-10-17(6-7-20(18)32-23)25-26(28)21(36-3)11-22(37-4)27(25)29;1-27(2,3)37-26(34)32-13-15(8-18(32)14-33)9-22-30-12-17-10-16(6-7-19(17)31-22)23-24(28)20(35-4)11-21(36-5)25(23)29;1-13(31)27-12-17-6-14(10-28-17)7-21-29-11-16-8-15(4-5-18(16)30-21)22-23(25)19(32-2)9-20(33-3)24(22)26/h6-11,14-16,19,22H,12-13,17-18H2,1-5H3;7-8,11-13,17,20H,9-10,14-15H2,1-6H3,(H,32,36);6-7,10-11,13,15,18H,8-9,12,14,30H2,1-5H3;5-7,10-12,16,19H,1,8-9,13-14H2,2-4H3,(H,30,34);6-7,10-12,15,18,33H,8-9,13-14H2,1-5H3;4-5,8-9,11,14,17,28H,6-7,10,12H2,1-3H3,(H,27,31)/t19-,22+;17-,20+;15-,18+;16-,19+;15-,18+;14-,17+/m111111/s1.
What are the key properties of tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide?
tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 3395.91 g/mol, XLogP of 33.52, 41 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(acetamidomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(aminomethyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]acetamide;N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 161224681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).