3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C28H34N6O2 — CID 3199433

IUPAC3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C28H34N6O2/c1-4-26(27-30-31-32-34(27)23-7-5-6-8-23)33(17-20-11-9-19(2)10-12-20)18-22-15-21-16-24(36-3)13-14-25(21)29-28(22)35/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,29,35)
InChIKeyLLLKBVDGSZXLLY-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.10
Rot. Bonds9

About 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3199433) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3199433
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C28H34N6O2/c1-4-26(27-30-31-32-34(27)23-7-5-6-8-23)33(17-20-11-9-19(2)10-12-20)18-22-15-21-16-24(36-3)13-14-25(21)29-28(22)35/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,29,35)
InChIKeyLLLKBVDGSZXLLY-UHFFFAOYSA-N
XLogP5.10
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464879
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199395
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1464789
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124899650
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199976
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201251
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200848

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 3199433) is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is LLLKBVDGSZXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-4-26(27-30-31-32-34(27)23-7-5-6-8-23)33(17-20-11-9-19(2)10-12-20)18-22-15-21-16-24(36-3)13-14-25(21)29-28(22)35/h9-16,23,26H,4-8,17-18H2,1-3H3,(H,29,35).
What are the key properties of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 486.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).