2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C29H30N2O4S — CID 125173420

IUPAC2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C[C@@H]2CCCO2)c1OC
InChIInChI=1S/C29H30N2O4S/c1-19-11-12-20-16-21(27(30-24(20)15-19)26-10-6-14-36-26)17-31(18-22-7-5-13-35-22)29(32)23-8-4-9-25(33-2)28(23)34-3/h4,6,8-12,14-16,22H,5,7,13,17-18H2,1-3H3/t22-/m0/s1
InChIKeyAIZPAVNADUZQQQ-QFIPXVFZSA-N
MW502.64 g/mol
LogP6.11
Rot. Bonds8

About 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 125173420) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID125173420
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C[C@@H]2CCCO2)c1OC
InChIInChI=1S/C29H30N2O4S/c1-19-11-12-20-16-21(27(30-24(20)15-19)26-10-6-14-36-26)17-31(18-22-7-5-13-35-22)29(32)23-8-4-9-25(33-2)28(23)34-3/h4,6,8-12,14-16,22H,5,7,13,17-18H2,1-3H3/t22-/m0/s1
InChIKeyAIZPAVNADUZQQQ-QFIPXVFZSA-N
XLogP6.11
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 45222890
3-(3-methylpyrazol-1-yl)-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 118757755
N-[[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 42472762
2-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95898891
N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45204109
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1077992
N-[(2,3-dimethoxyphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1433078
N-cyclopropyl-N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]thiophene-2-carboxamide
CID 42417365
2,3-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26334698
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45228794
5-fluoro-N-[(2-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55969027

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 125173420) is 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1cccc(C(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C[C@@H]2CCCO2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is AIZPAVNADUZQQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-19-11-12-20-16-21(27(30-24(20)15-19)26-10-6-14-36-26)17-31(18-22-7-5-13-35-22)29(32)23-8-4-9-25(33-2)28(23)34-3/h4,6,8-12,14-16,22H,5,7,13,17-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 125173420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).