3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H34N6O — CID 1171306

IUPAC3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H34N6O/c1-20-15-23-17-24(28(35)29-26(23)16-21(20)2)18-33(14-13-22-9-5-3-6-10-22)19-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,15-17,25H,4,7-8,11-14,18-19H2,1-2H3,(H,29,35)
InChIKeyWTJVBQLTUVEHKN-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.88
Rot. Bonds8

About 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171306) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1171306
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H34N6O/c1-20-15-23-17-24(28(35)29-26(23)16-21(20)2)18-33(14-13-22-9-5-3-6-10-22)19-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,15-17,25H,4,7-8,11-14,18-19H2,1-2H3,(H,29,35)
InChIKeyWTJVBQLTUVEHKN-UHFFFAOYSA-N
XLogP4.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171306) is 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is WTJVBQLTUVEHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-20-15-23-17-24(28(35)29-26(23)16-21(20)2)18-33(14-13-22-9-5-3-6-10-22)19-27-30-31-32-34(27)25-11-7-4-8-12-25/h3,5-6,9-10,15-17,25H,4,7-8,11-14,18-19H2,1-2H3,(H,29,35).
What are the key properties of 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 470.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclohexyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).