(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

C51H54Cl4N8O7 — CID 158101169

IUPAC(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N(C)C.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](C(=O)N(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H28Cl2N4O4.C24H26Cl2N4O3/c1-6-23(34)33-14-15(9-19(33)27(35)32(2)3)10-22-30-13-17-11-16(7-8-18(17)31-22)24-25(28)20(36-4)12-21(37-5)26(24)29;1-30(2)24(31)17-7-13(11-27-17)8-20-28-12-15-9-14(5-6-16(15)29-20)21-22(25)18(32-3)10-19(33-4)23(21)26/h6-8,11-13,15,19H,1,9-10,14H2,2-5H3;5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3/t15-,19+;13-,17+/m11/s1
InChIKeyFPGRUKQKLJRIHY-HFLNNLATSA-N
MW1032.85 g/mol
LogP8.88
Rot. Bonds13

About (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 158101169) has the molecular formula C51H54Cl4N8O7 and a molecular weight of 1032.85 g/mol. Its IUPAC name is (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID158101169
Molecular FormulaC51H54Cl4N8O7
Molecular Weight1032.85 g/mol
Exact Mass1030.29
IUPAC Name(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N(C)C.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](C(=O)N(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H28Cl2N4O4.C24H26Cl2N4O3/c1-6-23(34)33-14-15(9-19(33)27(35)32(2)3)10-22-30-13-17-11-16(7-8-18(17)31-22)24-25(28)20(36-4)12-21(37-5)26(24)29;1-30(2)24(31)17-7-13(11-27-17)8-20-28-12-15-9-14(5-6-16(15)29-20)21-22(25)18(32-3)10-19(33-4)23(21)26/h6-8,11-13,15,19H,1,9-10,14H2,2-5H3;5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3/t15-,19+;13-,17+/m11/s1
InChIKeyFPGRUKQKLJRIHY-HFLNNLATSA-N
XLogP8.88
TPSA161.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.85
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 162167234
2-[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
CID 158079276
N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 160865506
1-[(2S,4R)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2-[(dimethylamino)methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159591853
1-[(3R,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-4-ethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301251
1-[(2S,4S)-4-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]ethyl]-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321715
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 159447577
1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301252
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 158616225
1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321696
N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 134321727
(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 158101169) is (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is C=CC(=O)N1C[C@@H](Cc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C[C@H]1C(=O)N(C)C.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4CN[C@H](C(=O)N(C)C)C4)ncc3c2)c1Cl.
What is the InChIKey of (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is FPGRUKQKLJRIHY-HFLNNLATSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4.C24H26Cl2N4O3/c1-6-23(34)33-14-15(9-19(33)27(35)32(2)3)10-22-30-13-17-11-16(7-8-18(17)31-22)24-25(28)20(36-4)12-21(37-5)26(24)29;1-30(2)24(31)17-7-13(11-27-17)8-20-28-12-15-9-14(5-6-16(15)29-20)21-22(25)18(32-3)10-19(33-4)23(21)26/h6-8,11-13,15,19H,1,9-10,14H2,2-5H3;5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3/t15-,19+;13-,17+/m11/s1.
What are the key properties of (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 1032.85 g/mol, XLogP of 8.88, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide;(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158101169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).