3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one

C29H34ClN7O2 — CID 3183208

IUPAC3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
InChIInChI=1S/C29H34ClN7O2/c1-19-8-9-21(30)18-26(19)35-12-14-36(15-13-35)27(28-32-33-34-37(28)22-6-4-3-5-7-22)24-17-20-16-23(39-2)10-11-25(20)31-29(24)38/h8-11,16-18,22,27H,3-7,12-15H2,1-2H3,(H,31,38)
InChIKeyAMIQYDQOINLRCC-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.90
Rot. Bonds6

About 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3183208) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3183208
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
InChIInChI=1S/C29H34ClN7O2/c1-19-8-9-21(30)18-26(19)35-12-14-36(15-13-35)27(28-32-33-34-37(28)22-6-4-3-5-7-22)24-17-20-16-23(39-2)10-11-25(20)31-29(24)38/h8-11,16-18,22,27H,3-7,12-15H2,1-2H3,(H,31,38)
InChIKeyAMIQYDQOINLRCC-UHFFFAOYSA-N
XLogP4.90
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183305
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3182559
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 28604693
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3176503
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 23997250
3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176723
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183386
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 3183208) is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1.
What is the InChIKey of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is AMIQYDQOINLRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-19-8-9-21(30)18-26(19)35-12-14-36(15-13-35)27(28-32-33-34-37(28)22-6-4-3-5-7-22)24-17-20-16-23(39-2)10-11-25(20)31-29(24)38/h8-11,16-18,22,27H,3-7,12-15H2,1-2H3,(H,31,38).
What are the key properties of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one?
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 548.09 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).