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

C28H34N6O2 — CID 1171400

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C28H34N6O2/c1-19-13-20(2)25-15-22(28(35)29-26(25)14-19)17-33(16-21-9-11-24(36-3)12-10-21)18-27-30-31-32-34(27)23-7-5-4-6-8-23/h9-15,23H,4-8,16-18H2,1-3H3,(H,29,35)
InChIKeyZWICWROGYSJCLI-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.85
Rot. Bonds8

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

3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171400) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1171400
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C28H34N6O2/c1-19-13-20(2)25-15-22(28(35)29-26(25)14-19)17-33(16-21-9-11-24(36-3)12-10-21)18-27-30-31-32-34(27)23-7-5-4-6-8-23/h9-15,23H,4-8,16-18H2,1-3H3,(H,29,35)
InChIKeyZWICWROGYSJCLI-UHFFFAOYSA-N
XLogP4.85
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-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-[[(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-(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]-7,8-dimethyl-1H-quinolin-2-one
CID 1170993
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200443
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
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-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 654016
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-(oxolan-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3186331

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171400) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZWICWROGYSJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-19-13-20(2)25-15-22(28(35)29-26(25)14-19)17-33(16-21-9-11-24(36-3)12-10-21)18-27-30-31-32-34(27)23-7-5-4-6-8-23/h9-15,23H,4-8,16-18H2,1-3H3,(H,29,35).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 486.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).