N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

C25H36N6O — CID 50771856

IUPACN-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2ccc(N3CCCC3)nn2)CC1)Cc1ccccc1
InChIInChI=1S/C25H36N6O/c1-29(20-21-8-3-2-4-9-21)15-7-14-26-25(32)22-12-18-31(19-13-22)24-11-10-23(27-28-24)30-16-5-6-17-30/h2-4,8-11,22H,5-7,12-20H2,1H3,(H,26,32)
InChIKeyATZCOHIECGMHQW-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.93
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 50771856) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID50771856
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCN(CCCNC(=O)C1CCN(c2ccc(N3CCCC3)nn2)CC1)Cc1ccccc1
InChIInChI=1S/C25H36N6O/c1-29(20-21-8-3-2-4-9-21)15-7-14-26-25(32)22-12-18-31(19-13-22)24-11-10-23(27-28-24)30-16-5-6-17-30/h2-4,8-11,22H,5-7,12-20H2,1H3,(H,26,32)
InChIKeyATZCOHIECGMHQW-UHFFFAOYSA-N
XLogP2.93
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 50771856) is N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is CN(CCCNC(=O)C1CCN(c2ccc(N3CCCC3)nn2)CC1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is ATZCOHIECGMHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-29(20-21-8-3-2-4-9-21)15-7-14-26-25(32)22-12-18-31(19-13-22)24-11-10-23(27-28-24)30-16-5-6-17-30/h2-4,8-11,22H,5-7,12-20H2,1H3,(H,26,32).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50771856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).