3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C29H36N6O3 — CID 1170701

IUPAC3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C29H36N6O3/c1-4-20-9-11-25-22(15-20)17-23(29(36)30-25)18-34(14-13-21-10-12-26(37-2)27(16-21)38-3)19-28-31-32-33-35(28)24-7-5-6-8-24/h9-12,15-17,24H,4-8,13-14,18-19H2,1-3H3,(H,30,36)
InChIKeyQEDWZPZSUIODRH-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.45
Rot. Bonds11

About 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1170701) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1170701
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C29H36N6O3/c1-4-20-9-11-25-22(15-20)17-23(29(36)30-25)18-34(14-13-21-10-12-26(37-2)27(16-21)38-3)19-28-31-32-33-35(28)24-7-5-6-8-24/h9-12,15-17,24H,4-8,13-14,18-19H2,1-3H3,(H,30,36)
InChIKeyQEDWZPZSUIODRH-UHFFFAOYSA-N
XLogP4.45
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170713
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1464087
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170697
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201251
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171592
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170581
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199726
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103476
6-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1170701) is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)Cc3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is QEDWZPZSUIODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-4-20-9-11-25-22(15-20)17-23(29(36)30-25)18-34(14-13-21-10-12-26(37-2)27(16-21)38-3)19-28-31-32-33-35(28)24-7-5-6-8-24/h9-12,15-17,24H,4-8,13-14,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 516.65 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1170701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).