3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C23H30N6O2 — CID 1170587

IUPAC3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C23H30N6O2/c1-16-8-9-21-17(11-16)12-18(23(30)24-21)13-28(14-20-7-4-10-31-20)15-22-25-26-27-29(22)19-5-2-3-6-19/h8-9,11-12,19-20H,2-7,10,13-15H2,1H3,(H,24,30)/t20-/m0/s1
InChIKeyCDEYTPWXXFMKEB-FQEVSTJZSA-N
MW422.53 g/mol
LogP3.12
Rot. Bonds7

About 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1170587) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1170587
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C23H30N6O2/c1-16-8-9-21-17(11-16)12-18(23(30)24-21)13-28(14-20-7-4-10-31-20)15-22-25-26-27-29(22)19-5-2-3-6-19/h8-9,11-12,19-20H,2-7,10,13-15H2,1H3,(H,24,30)/t20-/m0/s1
InChIKeyCDEYTPWXXFMKEB-FQEVSTJZSA-N
XLogP3.12
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171291
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171302
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-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331
3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170561
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213027
3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200399
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1464087
3-[[cyclopentyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170629
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200443
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1170587) is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is CDEYTPWXXFMKEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-16-8-9-21-17(11-16)12-18(23(30)24-21)13-28(14-20-7-4-10-31-20)15-22-25-26-27-29(22)19-5-2-3-6-19/h8-9,11-12,19-20H,2-7,10,13-15H2,1H3,(H,24,30)/t20-/m0/s1.
What are the key properties of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 422.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).