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2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one

C31H36N4O2 — CID 15990487

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one
SMILESCc1cccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIInChI=1S/C31H36N4O2/c1-21-10-9-15-26(22(21)2)33-16-18-34(19-17-33)30(36)25-20-35(23-11-5-4-6-12-23)31(37)29-28(25)24-13-7-8-14-27(24)32(29)3/h7-10,13-15,20,23H,4-6,11-12,16-19H2,1-3H3
InChIKeyFRMBNJLCXKUHHW-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.58
Rot. Bonds3

About 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one

2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 15990487) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one
PubChem CID15990487
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one
SMILESCc1cccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIInChI=1S/C31H36N4O2/c1-21-10-9-15-26(22(21)2)33-16-18-34(19-17-33)30(36)25-20-35(23-11-5-4-6-12-23)31(37)29-28(25)24-13-7-8-14-27(24)32(29)3/h7-10,13-15,20,23H,4-6,11-12,16-19H2,1-3H3
InChIKeyFRMBNJLCXKUHHW-UHFFFAOYSA-N
XLogP5.58
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one (CID 15990487) is 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one is Cc1cccc(N2CCN(C(=O)c3cn(C4CCCCC4)c(=O)c4c3c3ccccc3n4C)CC2)c1C.
What is the InChIKey of 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is FRMBNJLCXKUHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-21-10-9-15-26(22(21)2)33-16-18-34(19-17-33)30(36)25-20-35(23-11-5-4-6-12-23)31(37)29-28(25)24-13-7-8-14-27(24)32(29)3/h7-10,13-15,20,23H,4-6,11-12,16-19H2,1-3H3.
What are the key properties of 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one?
2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 496.66 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 15990487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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