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

C30H37N7O2 — CID 3176887

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H37N7O2/c1-20-17-21(2)25-19-26(30(38)31-27(25)18-20)28(29-32-33-34-37(29)23-7-5-4-6-8-23)36-15-13-35(14-16-36)22-9-11-24(39-3)12-10-22/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)
InChIKeyQLEJOFXDHJBZSX-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.56
Rot. Bonds6

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

3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176887) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3176887
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C30H37N7O2/c1-20-17-21(2)25-19-26(30(38)31-27(25)18-20)28(29-32-33-34-37(29)23-7-5-4-6-8-23)36-15-13-35(14-16-36)22-9-11-24(39-3)12-10-22/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)
InChIKeyQLEJOFXDHJBZSX-UHFFFAOYSA-N
XLogP4.56
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176885
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145587
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(S)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149118
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3175495
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176934
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3176887) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(N2CCN(C(c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is QLEJOFXDHJBZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-20-17-21(2)25-19-26(30(38)31-27(25)18-20)28(29-32-33-34-37(29)23-7-5-4-6-8-23)36-15-13-35(14-16-36)22-9-11-24(39-3)12-10-22/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).