N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

C29H35N5O3 — CID 20856016

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C29H35N5O3/c1-4-20-10-7-8-18-33(20)19-9-17-30-28(35)26-25-23-11-5-6-12-24(23)32(2)27(25)29(36)34(31-26)21-13-15-22(37-3)16-14-21/h5-6,11-16,20H,4,7-10,17-19H2,1-3H3,(H,30,35)
InChIKeyHEGXUQKFPDKVHE-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.27
Rot. Bonds8

About N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 20856016) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID20856016
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIInChI=1S/C29H35N5O3/c1-4-20-10-7-8-18-33(20)19-9-17-30-28(35)26-25-23-11-5-6-12-24(23)32(2)27(25)29(36)34(31-26)21-13-15-22(37-3)16-14-21/h5-6,11-16,20H,4,7-10,17-19H2,1-3H3,(H,30,35)
InChIKeyHEGXUQKFPDKVHE-UHFFFAOYSA-N
XLogP4.27
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.27
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-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 92686688
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856055
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970821
N-[3-(azepan-1-yl)propyl]-3-(3-chloro-4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20858127
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
N-(5-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856022
N-benzyl-3-(4-methoxyphenyl)-N,5-dimethyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 6619574
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20855993
3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856075
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
1-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxyphenyl)-5-methylpyridazino[4,5-b]indol-4-one
CID 20856060

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 20856016) is N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is CCC1CCCCN1CCCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is HEGXUQKFPDKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-4-20-10-7-8-18-33(20)19-9-17-30-28(35)26-25-23-11-5-6-12-24(23)32(2)27(25)29(36)34(31-26)21-13-15-22(37-3)16-14-21/h5-6,11-16,20H,4,7-10,17-19H2,1-3H3,(H,30,35).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 20856016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).