3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C29H36N6O4 — CID 3199665

IUPAC3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C29H36N6O4/c1-5-25(28-31-32-33-35(28)17-19-10-12-23(37-2)13-11-19)34(22-8-6-7-9-22)18-21-14-20-15-26(38-3)27(39-4)16-24(20)30-29(21)36/h10-16,22,25H,5-9,17-18H2,1-4H3,(H,30,36)
InChIKeyAIEJTSMEMFZNBH-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.48
Rot. Bonds11

About 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 3199665) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID3199665
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C29H36N6O4/c1-5-25(28-31-32-33-35(28)17-19-10-12-23(37-2)13-11-19)34(22-8-6-7-9-22)18-21-14-20-15-26(38-3)27(39-4)16-24(20)30-29(21)36/h10-16,22,25H,5-9,17-18H2,1-4H3,(H,30,36)
InChIKeyAIEJTSMEMFZNBH-UHFFFAOYSA-N
XLogP4.48
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199449
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204709
7-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438961
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-cyclopentylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 1438913
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199549
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199471
3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 98103637
3-[[[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-cyclopentylamino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3203086
3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199773
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98103672
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 3199665) is 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(OC)cc1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1.
What is the InChIKey of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is AIEJTSMEMFZNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-5-25(28-31-32-33-35(28)17-19-10-12-23(37-2)13-11-19)34(22-8-6-7-9-22)18-21-14-20-15-26(38-3)27(39-4)16-24(20)30-29(21)36/h10-16,22,25H,5-9,17-18H2,1-4H3,(H,30,36).
What are the key properties of 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 532.65 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopentyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).