3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C26H30N6O — CID 1170793

IUPAC3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O/c1-19-12-13-21-15-22(26(33)27-24(21)14-19)17-31(16-20-8-4-2-5-9-20)18-25-28-29-30-32(25)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,23H,3,6-7,10-11,16-18H2,1H3,(H,27,33)
InChIKeyOKOINMRCKWSKCS-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.53
Rot. Bonds7

About 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1170793) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1170793
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O/c1-19-12-13-21-15-22(26(33)27-24(21)14-19)17-31(16-20-8-4-2-5-9-20)18-25-28-29-30-32(25)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,23H,3,6-7,10-11,16-18H2,1H3,(H,27,33)
InChIKeyOKOINMRCKWSKCS-UHFFFAOYSA-N
XLogP4.53
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1464110
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-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200443
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171400
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171287
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170713
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171398
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171104
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1170993
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 654016

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1170793) is 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is OKOINMRCKWSKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-19-12-13-21-15-22(26(33)27-24(21)14-19)17-31(16-20-8-4-2-5-9-20)18-25-28-29-30-32(25)23-10-6-3-7-11-23/h2,4-5,8-9,12-15,23H,3,6-7,10-11,16-18H2,1H3,(H,27,33).
What are the key properties of 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).