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

C29H35N7O — CID 3176885

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H35N7O/c1-20-17-21(2)24-19-25(29(37)30-26(24)18-20)27(28-31-32-33-36(28)23-11-7-4-8-12-23)35-15-13-34(14-16-35)22-9-5-3-6-10-22/h3,5-6,9-10,17-19,23,27H,4,7-8,11-16H2,1-2H3,(H,30,37)
InChIKeyFARFBGPMILNJSH-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.55
Rot. Bonds5

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

3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176885) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3176885
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H35N7O/c1-20-17-21(2)24-19-25(29(37)30-26(24)18-20)27(28-31-32-33-36(28)23-11-7-4-8-12-23)35-15-13-34(14-16-35)22-9-5-3-6-10-22/h3,5-6,9-10,17-19,23,27H,4,7-8,11-16H2,1-2H3,(H,30,37)
InChIKeyFARFBGPMILNJSH-UHFFFAOYSA-N
XLogP4.55
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176887
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072
3-[(S)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149118
3-[(S)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159118
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145245
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145587
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 51420424
3-[(R)-[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159204
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 92764320
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3176885) is 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is FARFBGPMILNJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-20-17-21(2)24-19-25(29(37)30-26(24)18-20)27(28-31-32-33-36(28)23-11-7-4-8-12-23)35-15-13-34(14-16-35)22-9-5-3-6-10-22/h3,5-6,9-10,17-19,23,27H,4,7-8,11-16H2,1-2H3,(H,30,37).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 497.65 g/mol, XLogP of 4.55, 5 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)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).