N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

C31H29N3O4S — CID 45195678

IUPACN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1cc(CN(Cc2ccccn2)C(=O)c2cn(C)c3ccccc3c2=O)ccc1OCCc1cccs1
InChIInChI=1S/C31H29N3O4S/c1-33-21-26(30(35)25-10-3-4-11-27(25)33)31(36)34(20-23-8-5-6-15-32-23)19-22-12-13-28(29(18-22)37-2)38-16-14-24-9-7-17-39-24/h3-13,15,17-18,21H,14,16,19-20H2,1-2H3
InChIKeyAVVNGCGBCFVEMT-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.47
Rot. Bonds10

About N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 45195678) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
PubChem CID45195678
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCOc1cc(CN(Cc2ccccn2)C(=O)c2cn(C)c3ccccc3c2=O)ccc1OCCc1cccs1
InChIInChI=1S/C31H29N3O4S/c1-33-21-26(30(35)25-10-3-4-11-27(25)33)31(36)34(20-23-8-5-6-15-32-23)19-22-12-13-28(29(18-22)37-2)38-16-14-24-9-7-17-39-24/h3-13,15,17-18,21H,14,16,19-20H2,1-2H3
InChIKeyAVVNGCGBCFVEMT-UHFFFAOYSA-N
XLogP5.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 42273986
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-3-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 45185432
N-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-4-oxo-N-(pyridin-4-ylmethyl)quinoline-3-carboxamide
CID 45222522
2-fluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 42406466
2,6-difluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 45173406
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)benzamide
CID 42165859
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60543504
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 31339075
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-3-carboxamide
CID 9270076
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 10570003
4-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 110410541
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925514

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (CID 45195678) is N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is COc1cc(CN(Cc2ccccn2)C(=O)c2cn(C)c3ccccc3c2=O)ccc1OCCc1cccs1.
What is the InChIKey of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is AVVNGCGBCFVEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-33-21-26(30(35)25-10-3-4-11-27(25)33)31(36)34(20-23-8-5-6-15-32-23)19-22-12-13-28(29(18-22)37-2)38-16-14-24-9-7-17-39-24/h3-13,15,17-18,21H,14,16,19-20H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1-methyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 45195678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).