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

C30H38N6O3 — CID 3201251

IUPAC3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O3/c1-5-26(29-32-33-34-36(29)24-8-6-7-9-24)35(15-14-21-11-13-27(38-3)28(17-21)39-4)19-23-18-22-16-20(2)10-12-25(22)31-30(23)37/h10-13,16-18,24,26H,5-9,14-15,19H2,1-4H3,(H,31,37)
InChIKeyNWRSROMWHLWKOH-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.15
Rot. Bonds11

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

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3201251) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3201251
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCC1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O3/c1-5-26(29-32-33-34-36(29)24-8-6-7-9-24)35(15-14-21-11-13-27(38-3)28(17-21)39-4)19-23-18-22-16-20(2)10-12-25(22)31-30(23)37/h10-13,16-18,24,26H,5-9,14-15,19H2,1-4H3,(H,31,37)
InChIKeyNWRSROMWHLWKOH-UHFFFAOYSA-N
XLogP5.15
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199726
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[2-(3,4-dimethoxyphenyl)ethyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 98103539
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
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-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203480
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170701

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3201251) is 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCC1)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is NWRSROMWHLWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-5-26(29-32-33-34-36(29)24-8-6-7-9-24)35(15-14-21-11-13-27(38-3)28(17-21)39-4)19-23-18-22-16-20(2)10-12-25(22)31-30(23)37/h10-13,16-18,24,26H,5-9,14-15,19H2,1-4H3,(H,31,37).
What are the key properties of 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 530.67 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3201251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).