N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

C31H35N7O — CID 117086564

IUPACN-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1
InChIInChI=1S/C31H35N7O/c39-31(33-26-15-18-37(19-16-26)22-23-6-2-1-3-7-23)25-13-20-38(21-14-25)29-11-10-28(35-36-29)34-30-27-9-5-4-8-24(27)12-17-32-30/h1-12,17,25-26H,13-16,18-22H2,(H,33,39)(H,32,34,35)
InChIKeyHDJBOIOGLBCXOV-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.77
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 117086564) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
PubChem CID117086564
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1
InChIInChI=1S/C31H35N7O/c39-31(33-26-15-18-37(19-16-26)22-23-6-2-1-3-7-23)25-13-20-38(21-14-25)29-11-10-28(35-36-29)34-30-27-9-5-4-8-24(27)12-17-32-30/h1-12,17,25-26H,13-16,18-22H2,(H,33,39)(H,32,34,35)
InChIKeyHDJBOIOGLBCXOV-UHFFFAOYSA-N
XLogP4.77
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1-[6-(quinolin-6-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117086991
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
(3S)-N-(1-benzylpiperidin-4-yl)-1-(6-chloropyridazin-3-yl)piperidine-3-carboxamide
CID 96558501
N-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]cyclobutanecarboxamide
CID 113043076
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
N-(1-benzylpiperidin-4-yl)-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53010355
N-(1-benzylpiperidin-4-yl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53026718
1-acetyl-N-(1-benzylpiperidin-4-yl)piperidine-4-carboxamide
CID 108804424
(3S)-N-(1-benzylpiperidin-4-yl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 51934536
1-(6-anilinopyridazin-3-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 117084317
N-(1-benzylpiperidin-4-yl)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-4-carboxamide
CID 22522832
N-[(3R)-1-benzylpyrrolidin-3-yl]isoquinoline-1-carboxamide
CID 95254725

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide (CID 117086564) is N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(Nc3nccc4ccccc34)nn2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is HDJBOIOGLBCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c39-31(33-26-15-18-37(19-16-26)22-23-6-2-1-3-7-23)25-13-20-38(21-14-25)29-11-10-28(35-36-29)34-30-27-9-5-4-8-24(27)12-17-32-30/h1-12,17,25-26H,13-16,18-22H2,(H,33,39)(H,32,34,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 117086564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).