3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H38N6O2 — CID 23997285

IUPAC3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1
InChIInChI=1S/C27H38N6O2/c1-19-15-20(2)24-21(16-19)17-22(25(35)28-24)18-32(13-8-14-34)27(11-6-3-7-12-27)26-29-30-31-33(26)23-9-4-5-10-23/h15-17,23,34H,3-14,18H2,1-2H3,(H,28,35)
InChIKeyLILUMNIHSFPOTC-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.29
Rot. Bonds8

About 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 23997285) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID23997285
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1
InChIInChI=1S/C27H38N6O2/c1-19-15-20(2)24-21(16-19)17-22(25(35)28-24)18-32(13-8-14-34)27(11-6-3-7-12-27)26-29-30-31-33(26)23-9-4-5-10-23/h15-17,23,34H,3-14,18H2,1-2H3,(H,28,35)
InChIKeyLILUMNIHSFPOTC-UHFFFAOYSA-N
XLogP4.29
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)cyclopentyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204728
(1-cyclohexyltetrazol-5-yl)methyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-(3-hydroxypropyl)azanium
CID 7382731
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200443
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)cyclohexanecarboxamide
CID 3193976
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171093
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171104
3-[[3-hydroxypropyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7384340
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899727
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200848
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108460
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200468
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(3-morpholin-4-ylpropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3204658

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 23997285) is 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCC4)CCCCC3)cc2c1.
What is the InChIKey of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is LILUMNIHSFPOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-19-15-20(2)24-21(16-19)17-22(25(35)28-24)18-32(13-8-14-34)27(11-6-3-7-12-27)26-29-30-31-33(26)23-9-4-5-10-23/h15-17,23,34H,3-14,18H2,1-2H3,(H,28,35).
What are the key properties of 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 478.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(1-cyclopentyltetrazol-5-yl)cyclohexyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 23997285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).