5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one

C29H27N5O2 — CID 20856106

IUPAC5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4)CC3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-20-12-14-22(15-13-20)34-29(36)27-25(23-10-6-7-11-24(23)31(27)2)26(30-34)28(35)33-18-16-32(17-19-33)21-8-4-3-5-9-21/h3-15H,16-19H2,1-2H3
InChIKeyCRNKAUNCZSBQKO-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.15
Rot. Bonds3

About 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one

5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one (PubChem CID 20856106) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
PubChem CID20856106
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4)CC3)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-20-12-14-22(15-13-20)34-29(36)27-25(23-10-6-7-11-24(23)31(27)2)26(30-34)28(35)33-18-16-32(17-19-33)21-8-4-3-5-9-21/h3-15H,16-19H2,1-2H3
InChIKeyCRNKAUNCZSBQKO-UHFFFAOYSA-N
XLogP4.15
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20856060
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
3-(3-chloro-4-methoxyphenyl)-5-methyl-1-(morpholine-4-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20858123
7-chloro-5-methyl-3-phenyl-1-(4-propan-2-ylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10298474
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999115
3-(3-chloro-4-methoxyphenyl)-1-(4-ethylpiperazine-1-carbonyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20858120
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4625262
7-chloro-3-(4-chlorophenyl)-5-methyl-1-(4-methylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 10227077
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 6622017
1-methyl-3-(4-phenylpiperazine-1-carbonyl)quinoxalin-2-one
CID 46365024
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-3-(4-methylphenyl)pyridazino[4,5-b]indol-4-one;ethane;N-ethyl-5-methyl-4-oxo-3-phenyl-N-pyridin-4-ylpyridazino[4,5-b]indole-1-carboxamide
CID 144728443
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one (CID 20856106) is 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one is Cc1ccc(-n2nc(C(=O)N3CCN(c4ccccc4)CC3)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one?
The InChIKey is CRNKAUNCZSBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-20-12-14-22(15-13-20)34-29(36)27-25(23-10-6-7-11-24(23)31(27)2)26(30-34)28(35)33-18-16-32(17-19-33)21-8-4-3-5-9-21/h3-15H,16-19H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one?
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one has a molecular weight of 477.57 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 20856106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).