N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

C28H32ClN5O3 — CID 20858127

IUPACN-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCCN3CCCCCC3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIInChI=1S/C28H32ClN5O3/c1-32-22-11-6-5-10-20(22)24-25(27(35)30-14-9-17-33-15-7-3-4-8-16-33)31-34(28(36)26(24)32)19-12-13-23(37-2)21(29)18-19/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,30,35)
InChIKeyPKVJWEZXVXITEV-UHFFFAOYSA-N
MW522.05 g/mol
LogP4.54
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 20858127) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID20858127
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCCCN3CCCCCC3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIInChI=1S/C28H32ClN5O3/c1-32-22-11-6-5-10-20(22)24-25(27(35)30-14-9-17-33-15-7-3-4-8-16-33)31-34(28(36)26(24)32)19-12-13-23(37-2)21(29)18-19/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,30,35)
InChIKeyPKVJWEZXVXITEV-UHFFFAOYSA-N
XLogP4.54
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(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
3-(3-chloro-4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 46254771
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856016
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
3-(3-chloro-4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334112
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-3-(3-chloro-4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478584
3-(3,4-dimethoxyphenyl)-N-[2-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 22334172
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
1-methyl-N-(5-piperidin-1-ylpentyl)indazole-3-carboxamide
CID 54486483

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 20858127) is N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is COc1ccc(-n2nc(C(=O)NCCCN3CCCCCC3)c3c4ccccc4n(C)c3c2=O)cc1Cl.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is PKVJWEZXVXITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-32-22-11-6-5-10-20(22)24-25(27(35)30-14-9-17-33-15-7-3-4-8-16-33)31-34(28(36)26(24)32)19-12-13-23(37-2)21(29)18-19/h5-6,10-13,18H,3-4,7-9,14-17H2,1-2H3,(H,30,35).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 20858127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).