4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide

C33H42N4O6S — CID 98191555

IUPAC4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1OC
InChIInChI=1S/C33H42N4O6S/c1-41-28-14-11-22(18-29(28)42-2)15-16-34-30(38)21-44-33-36-27-8-4-3-7-26(27)32(40)37(33)20-23-9-12-24(13-10-23)31(39)35-19-25-6-5-17-43-25/h3-4,7-8,11,14,18,23-25H,5-6,9-10,12-13,15-17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t23?,24?,25-/m1/s1
InChIKeyQGFBMJAKRZZHBS-DDJHWDJXSA-N
MW622.79 g/mol
LogP3.97
Rot. Bonds13

About 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide

4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 98191555) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
PubChem CID98191555
Molecular FormulaC33H42N4O6S
Molecular Weight622.79 g/mol
Exact Mass622.28
IUPAC Name4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1OC
InChIInChI=1S/C33H42N4O6S/c1-41-28-14-11-22(18-29(28)42-2)15-16-34-30(38)21-44-33-36-27-8-4-3-7-26(27)32(40)37(33)20-23-9-12-24(13-10-23)31(39)35-19-25-6-5-17-43-25/h3-4,7-8,11,14,18,23-25H,5-6,9-10,12-13,15-17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t23?,24?,25-/m1/s1
InChIKeyQGFBMJAKRZZHBS-DDJHWDJXSA-N
XLogP3.97
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.79
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 6616460
3-[4-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 92694655
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 51463072
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
N-(2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3145208
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
2-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8581793

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide (CID 98191555) is 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide is COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1OC.
What is the InChIKey of 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QGFBMJAKRZZHBS-DDJHWDJXSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-41-28-14-11-22(18-29(28)42-2)15-16-34-30(38)21-44-33-36-27-8-4-3-7-26(27)32(40)37(33)20-23-9-12-24(13-10-23)31(39)35-19-25-6-5-17-43-25/h3-4,7-8,11,14,18,23-25H,5-6,9-10,12-13,15-17,19-21H2,1-2H3,(H,34,38)(H,35,39)/t23?,24?,25-/m1/s1.
What are the key properties of 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide?
4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 622.79 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98191555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).