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

C30H38N6O — CID 3204341

IUPAC3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIInChI=1S/C30H38N6O/c1-21(2)28(29-32-33-34-36(29)26-12-8-5-9-13-26)35(17-16-23-10-6-4-7-11-23)20-25-19-24-18-22(3)14-15-27(24)31-30(25)37/h4,6-7,10-11,14-15,18-19,21,26,28H,5,8-9,12-13,16-17,20H2,1-3H3,(H,31,37)
InChIKeyKUEJBXAQRSMZIY-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.77
Rot. Bonds9

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

3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3204341) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3204341
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIInChI=1S/C30H38N6O/c1-21(2)28(29-32-33-34-36(29)26-12-8-5-9-13-26)35(17-16-23-10-6-4-7-11-23)20-25-19-24-18-22(3)14-15-27(24)31-30(25)37/h4,6-7,10-11,14-15,18-19,21,26,28H,5,8-9,12-13,16-17,20H2,1-3H3,(H,31,37)
InChIKeyKUEJBXAQRSMZIY-UHFFFAOYSA-N
XLogP5.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436195
3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182436
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203035
3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203480
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204346
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203251
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436615
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074129
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3201251
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1436089
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(3-hydroxypropyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3204383

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3204341) is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1.
What is the InChIKey of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is KUEJBXAQRSMZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-21(2)28(29-32-33-34-36(29)26-12-8-5-9-13-26)35(17-16-23-10-6-4-7-11-23)20-25-19-24-18-22(3)14-15-27(24)31-30(25)37/h4,6-7,10-11,14-15,18-19,21,26,28H,5,8-9,12-13,16-17,20H2,1-3H3,(H,31,37).
What are the key properties of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 498.68 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).