1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one

C31H31N5O3 — CID 20856060

IUPAC1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C31H31N5O3/c1-20-9-10-21(2)26(19-20)34-15-17-35(18-16-34)30(37)28-27-24-7-5-6-8-25(24)33(3)29(27)31(38)36(32-28)22-11-13-23(39-4)14-12-22/h5-14,19H,15-18H2,1-4H3
InChIKeyGTJPAHDLGRTMGR-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one

1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one (PubChem CID 20856060) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
PubChem CID20856060
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C31H31N5O3/c1-20-9-10-21(2)26(19-20)34-15-17-35(18-16-34)30(37)28-27-24-7-5-6-8-25(24)33(3)29(27)31(38)36(32-28)22-11-13-23(39-4)14-12-22/h5-14,19H,15-18H2,1-4H3
InChIKeyGTJPAHDLGRTMGR-UHFFFAOYSA-N
XLogP4.47
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20855993
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazine-1-carbonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20858120
3-(3-chloro-4-methoxyphenyl)-5-methyl-1-(morpholine-4-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20858123
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
2-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 53008450
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
CID 5130604
3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856075
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one (CID 20856060) is 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one is COc1ccc(-n2nc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one?
The InChIKey is GTJPAHDLGRTMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-20-9-10-21(2)26(19-20)34-15-17-35(18-16-34)30(37)28-27-24-7-5-6-8-25(24)33(3)29(27)31(38)36(32-28)22-11-13-23(39-4)14-12-22/h5-14,19H,15-18H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one?
1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one has a molecular weight of 521.62 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 20856060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).