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

C27H39N7O2 — CID 645340

IUPAC3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H39N7O2/c1-5-27(2,3)34-25(29-30-31-34)24(33-15-13-32(14-16-33)20-9-7-6-8-10-20)22-17-19-11-12-21(36-4)18-23(19)28-26(22)35/h11-12,17-18,20,24H,5-10,13-16H2,1-4H3,(H,28,35)
InChIKeySLAISXYDMPKPKA-UHFFFAOYSA-N
MW493.66 g/mol
LogP3.71
Rot. Bonds7

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

3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 645340) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID645340
Molecular FormulaC27H39N7O2
Molecular Weight493.66 g/mol
Exact Mass493.32
IUPAC Name3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H39N7O2/c1-5-27(2,3)34-25(29-30-31-34)24(33-15-13-32(14-16-33)20-9-7-6-8-10-20)22-17-19-11-12-21(36-4)18-23(19)28-26(22)35/h11-12,17-18,20,24H,5-10,13-16H2,1-4H3,(H,28,35)
InChIKeySLAISXYDMPKPKA-UHFFFAOYSA-N
XLogP3.71
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 645340) is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is SLAISXYDMPKPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2/c1-5-27(2,3)34-25(29-30-31-34)24(33-15-13-32(14-16-33)20-9-7-6-8-10-20)22-17-19-11-12-21(36-4)18-23(19)28-26(22)35/h11-12,17-18,20,24H,5-10,13-16H2,1-4H3,(H,28,35).
What are the key properties of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 493.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).