(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide

C39H44N6O5S — CID 56998478

IUPAC(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C39H44N6O5S/c1-26(23-32(46)28-13-8-5-9-14-28)38(51)45-18-10-15-31(45)37(48)41-36-29-24-33(49-2)34(50-3)25-30(29)40-39(42-36)44-21-19-43(20-22-44)35(47)17-16-27-11-6-4-7-12-27/h4-9,11-14,24-26,31H,10,15-23H2,1-3H3,(H,40,41,42,48)/t26?,31-/m1/s1
InChIKeyPIGHPIXEWQZHQS-VALFACCDSA-N
MW708.89 g/mol
LogP5.57
Rot. Bonds12

About (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide

(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide (PubChem CID 56998478) has the molecular formula C39H44N6O5S and a molecular weight of 708.89 g/mol. Its IUPAC name is (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide
PubChem CID56998478
Molecular FormulaC39H44N6O5S
Molecular Weight708.89 g/mol
Exact Mass708.31
IUPAC Name(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(=O)c3ccccc3)c2cc1OC
InChIInChI=1S/C39H44N6O5S/c1-26(23-32(46)28-13-8-5-9-14-28)38(51)45-18-10-15-31(45)37(48)41-36-29-24-33(49-2)34(50-3)25-30(29)40-39(42-36)44-21-19-43(20-22-44)35(47)17-16-27-11-6-4-7-12-27/h4-9,11-14,24-26,31H,10,15-23H2,1-3H3,(H,40,41,42,48)/t26?,31-/m1/s1
InChIKeyPIGHPIXEWQZHQS-VALFACCDSA-N
XLogP5.57
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 57109452
(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 88722752
S-[3-[(2S)-2-[[6,7-dimethoxy-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88710553
N-[6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]quinazolin-4-yl]-3-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-4-carboxamide
CID 88702307
S-[3-[(2S)-2-[[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88700900
S-[3-[2-[[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 88722918
S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 18595853
S-[3-[(2S)-2-[[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrate;hydrochloride
CID 88723306
8-[4-[4-[(1-benzylpiperidin-4-yl)amino]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-N-hydroxy-8-oxooctanamide
CID 155564436
S-[3-[4-[[6,7-dimethoxy-2-[4-(5-methylsulfanyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-oxopropyl] benzenecarbothioate
CID 88701505
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide (CID 56998478) is (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide is COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(=O)c3ccccc3)c2cc1OC.
What is the InChIKey of (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide?
The InChIKey is PIGHPIXEWQZHQS-VALFACCDSA-N. The full InChI is InChI=1S/C39H44N6O5S/c1-26(23-32(46)28-13-8-5-9-14-28)38(51)45-18-10-15-31(45)37(48)41-36-29-24-33(49-2)34(50-3)25-30(29)40-39(42-36)44-21-19-43(20-22-44)35(47)17-16-27-11-6-4-7-12-27/h4-9,11-14,24-26,31H,10,15-23H2,1-3H3,(H,40,41,42,48)/t26?,31-/m1/s1.
What are the key properties of (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide?
(2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide has a molecular weight of 708.89 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6,7-dimethoxy-2-[4-(3-phenylpropanoyl)piperazin-1-yl]quinazolin-4-yl]-1-(2-methyl-4-oxo-4-phenylbutanethioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56998478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).