N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide

C21H28N4O3 — CID 122559398

IUPACN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
SMILESCOCCCN1CCC(CNC(=O)c2cccc(-c3ccc(=O)n(C)n3)c2)C1
InChIInChI=1S/C21H28N4O3/c1-24-20(26)8-7-19(23-24)17-5-3-6-18(13-17)21(27)22-14-16-9-11-25(15-16)10-4-12-28-2/h3,5-8,13,16H,4,9-12,14-15H2,1-2H3,(H,22,27)
InChIKeyPJWZGUOPKOFGLH-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.54
Rot. Bonds8

About N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide

N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide (PubChem CID 122559398) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide.

Molecular Properties

Compound NameN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
PubChem CID122559398
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
SMILESCOCCCN1CCC(CNC(=O)c2cccc(-c3ccc(=O)n(C)n3)c2)C1
InChIInChI=1S/C21H28N4O3/c1-24-20(26)8-7-19(23-24)17-5-3-6-18(13-17)21(27)22-14-16-9-11-25(15-16)10-4-12-28-2/h3,5-8,13,16H,4,9-12,14-15H2,1-2H3,(H,22,27)
InChIKeyPJWZGUOPKOFGLH-UHFFFAOYSA-N
XLogP1.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-hydroxyphenyl)-N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]benzamide
CID 119070143
3-(5-fluoro-2-methylphenyl)-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 126442048
N-[[(3S)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)benzamide
CID 125176783
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
3-(1-methyl-6-oxopyridazin-3-yl)-N-[(3R)-3-morpholin-4-ylbutyl]benzamide
CID 125440311
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 95227489
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 97456895
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide?
The IUPAC name of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide (CID 122559398) is N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide.
What is the SMILES notation for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide?
The canonical SMILES for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide is COCCCN1CCC(CNC(=O)c2cccc(-c3ccc(=O)n(C)n3)c2)C1.
What is the InChIKey of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide?
The InChIKey is PJWZGUOPKOFGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24-20(26)8-7-19(23-24)17-5-3-6-18(13-17)21(27)22-14-16-9-11-25(15-16)10-4-12-28-2/h3,5-8,13,16H,4,9-12,14-15H2,1-2H3,(H,22,27).
What are the key properties of N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide?
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide has a molecular weight of 384.48 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide is sourced from PubChem (CID 122559398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).