3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide

C29H25ClN4O3 — CID 20858176

IUPAC3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NC3CCCc4ccccc43)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIInChI=1S/C29H25ClN4O3/c1-33-23-13-6-5-11-20(23)25-26(28(35)31-22-12-7-9-17-8-3-4-10-19(17)22)32-34(29(36)27(25)33)18-14-15-24(37-2)21(30)16-18/h3-6,8,10-11,13-16,22H,7,9,12H2,1-2H3,(H,31,35)
InChIKeyZOAQQSARDNMRGQ-UHFFFAOYSA-N
MW513.00 g/mol
LogP5.35
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide

3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide (PubChem CID 20858176) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide
PubChem CID20858176
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NC3CCCc4ccccc43)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIInChI=1S/C29H25ClN4O3/c1-33-23-13-6-5-11-20(23)25-26(28(35)31-22-12-7-9-17-8-3-4-10-19(17)22)32-34(29(36)27(25)33)18-14-15-24(37-2)21(30)16-18/h3-6,8,10-11,13-16,22H,7,9,12H2,1-2H3,(H,31,35)
InChIKeyZOAQQSARDNMRGQ-UHFFFAOYSA-N
XLogP5.35
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-5-methyl-1-(morpholine-4-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20858123
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)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
3-methyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2677362
3-chloro-4,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2671208
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20855993
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
3-fluoro-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 32745617
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6,7-dimethoxy-4-oxophthalazine-1-carboxamide
CID 140606612
(2E,3E)-5-chloro-2-ethylidene-3-[[5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carbonyl]amino]hexa-3,5-dienoic acid
CID 144728474

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide (CID 20858176) is 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide is COc1ccc(-n2nc(C(=O)NC3CCCc4ccccc43)c3c4ccccc4n(C)c3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is ZOAQQSARDNMRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c1-33-23-13-6-5-11-20(23)25-26(28(35)31-22-12-7-9-17-8-3-4-10-19(17)22)32-34(29(36)27(25)33)18-14-15-24(37-2)21(30)16-18/h3-6,8,10-11,13-16,22H,7,9,12H2,1-2H3,(H,31,35).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide?
3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 20858176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).