3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C23H31N7O — CID 1144849

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1
InChIKeyVGYYWAYQTYQMQQ-NRFANRHFSA-N
MW421.55 g/mol
LogP2.67
Rot. Bonds4

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1144849) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1144849
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1
InChIKeyVGYYWAYQTYQMQQ-NRFANRHFSA-N
XLogP2.67
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
3-[(R)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144847
3-[(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 3175142
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144781
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3176600
3-[(1-cyclohexyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3175141

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1144849) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is VGYYWAYQTYQMQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N7O/c1-16-8-9-20-17(14-16)15-19(23(31)24-20)21(29-12-10-28(2)11-13-29)22-25-26-27-30(22)18-6-4-3-5-7-18/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 421.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1144849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).