3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C31H38N6O3 — CID 3187280

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(CC2CCCO2)C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C31H38N6O3/c1-21-10-13-23-18-27(31(38)32-28(23)17-21)29(30-33-34-35-37(30)24-7-4-3-5-8-24)36(20-26-9-6-16-40-26)19-22-11-14-25(39-2)15-12-22/h10-15,17-18,24,26,29H,3-9,16,19-20H2,1-2H3,(H,32,38)
InChIKeyOUPWOTNTSKZTTN-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.11
Rot. Bonds9

About 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3187280) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3187280
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(CC2CCCO2)C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C31H38N6O3/c1-21-10-13-23-18-27(31(38)32-28(23)17-21)29(30-33-34-35-37(30)24-7-4-3-5-8-24)36(20-26-9-6-16-40-26)19-22-11-14-25(39-2)15-12-22/h10-15,17-18,24,26,29H,3-9,16,19-20H2,1-2H3,(H,32,38)
InChIKeyOUPWOTNTSKZTTN-UHFFFAOYSA-N
XLogP5.11
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 28606890
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608281
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 28606346
3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3862327
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 124898560
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3149949
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074102
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606592

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3187280) is 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(CC2CCCO2)C(c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is OUPWOTNTSKZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-21-10-13-23-18-27(31(38)32-28(23)17-21)29(30-33-34-35-37(30)24-7-4-3-5-8-24)36(20-26-9-6-16-40-26)19-22-11-14-25(39-2)15-12-22/h10-15,17-18,24,26,29H,3-9,16,19-20H2,1-2H3,(H,32,38).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 542.68 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).