[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone

C30H28N4O2 — CID 118727430

IUPAC[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c5ccccc5n(C)c4c(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C30H28N4O2/c1-32-27-14-7-6-13-24(27)25-20-26(31-28(29(25)32)21-9-4-3-5-10-21)30(35)34-17-15-33(16-18-34)22-11-8-12-23(19-22)36-2/h3-14,19-20H,15-18H2,1-2H3
InChIKeyCPJMCSODUZPNJJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.36
Rot. Bonds4

About [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone

[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone (PubChem CID 118727430) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone
PubChem CID118727430
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc4c5ccccc5n(C)c4c(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C30H28N4O2/c1-32-27-14-7-6-13-24(27)25-20-26(31-28(29(25)32)21-9-4-3-5-10-21)30(35)34-17-15-33(16-18-34)22-11-8-12-23(19-22)36-2/h3-14,19-20H,15-18H2,1-2H3
InChIKeyCPJMCSODUZPNJJ-UHFFFAOYSA-N
XLogP5.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methoxyphenyl)piperazin-1-yl]-(3-phenylcinnolin-4-yl)methanone
CID 46288051
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[4-(3-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 2023384
2,3-dimethoxy-6-[9-methyl-3-(4-methylpiperazine-1-carbonyl)pyrido[3,4-b]indol-1-yl]benzaldehyde
CID 166943044
[2-(3-methoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4256561
[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 42691138
(2-hydroxyacridin-9-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 11429878
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
[4-[4-(3-methoxyphenyl)piperazin-1-yl]phthalazin-1-yl]-pyrrolidin-1-ylmethanone
CID 42691115
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone?
The IUPAC name of [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone (CID 118727430) is [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone.
What is the SMILES notation for [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone?
The canonical SMILES for [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone is COc1cccc(N2CCN(C(=O)c3cc4c5ccccc5n(C)c4c(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone?
The InChIKey is CPJMCSODUZPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-32-27-14-7-6-13-24(27)25-20-26(31-28(29(25)32)21-9-4-3-5-10-21)30(35)34-17-15-33(16-18-34)22-11-8-12-23(19-22)36-2/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone?
[4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone has a molecular weight of 476.58 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxyphenyl)piperazin-1-yl]-(9-methyl-1-phenylpyrido[3,4-b]indol-3-yl)methanone is sourced from PubChem (CID 118727430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).