3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C27H39N7O — CID 1157949

IUPAC3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H39N7O/c1-5-27(3,4)34-25(29-30-31-34)24(22-18-20-12-11-19(2)17-23(20)28-26(22)35)33-15-13-32(14-16-33)21-9-7-6-8-10-21/h11-12,17-18,21,24H,5-10,13-16H2,1-4H3,(H,28,35)/t24-/m0/s1
InChIKeyYILSZGMDDUOHDU-DEOSSOPVSA-N
MW477.66 g/mol
LogP4.01
Rot. Bonds6

About 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1157949) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1157949
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H39N7O/c1-5-27(3,4)34-25(29-30-31-34)24(22-18-20-12-11-19(2)17-23(20)28-26(22)35)33-15-13-32(14-16-33)21-9-7-6-8-10-21/h11-12,17-18,21,24H,5-10,13-16H2,1-4H3,(H,28,35)/t24-/m0/s1
InChIKeyYILSZGMDDUOHDU-DEOSSOPVSA-N
XLogP4.01
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3182679
7-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159959
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 3187199
3-[(R)-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 124898459
3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159932
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3740448
3-[2-azaspiro[5.5]undecan-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182455
ethyl 1-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1157683
8-[(R)-azepan-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161412
3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203476
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 1157949) is 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is YILSZGMDDUOHDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N7O/c1-5-27(3,4)34-25(29-30-31-34)24(22-18-20-12-11-19(2)17-23(20)28-26(22)35)33-15-13-32(14-16-33)21-9-7-6-8-10-21/h11-12,17-18,21,24H,5-10,13-16H2,1-4H3,(H,28,35)/t24-/m0/s1.
What are the key properties of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 477.66 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1157949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).