4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one

C25H26N4O3 — CID 3243804

IUPAC4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
SMILESCOc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIInChI=1S/C25H26N4O3/c1-26-16-20(22-19-6-4-5-7-21(19)27(2)23(22)25(26)31)24(30)29-14-12-28(13-15-29)17-8-10-18(32-3)11-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeyWFRSGRDLLPZPQH-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.00
Rot. Bonds3

About 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one (PubChem CID 3243804) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
PubChem CID3243804
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
SMILESCOc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIInChI=1S/C25H26N4O3/c1-26-16-20(22-19-6-4-5-7-21(19)27(2)23(22)25(26)31)24(30)29-14-12-28(13-15-29)17-8-10-18(32-3)11-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeyWFRSGRDLLPZPQH-UHFFFAOYSA-N
XLogP3.00
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one (CID 3243804) is 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one is COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one?
The InChIKey is WFRSGRDLLPZPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-26-16-20(22-19-6-4-5-7-21(19)27(2)23(22)25(26)31)24(30)29-14-12-28(13-15-29)17-8-10-18(32-3)11-9-17/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one?
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 3243804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).