isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide

C25H28N6O2 — CID 143294063

IUPACisoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide
SMILESCNc1nc2c(C(=O)NCC3CCCNC3)cccc2[nH]1.O=Cc1cc2ccccc2cn1
InChIInChI=1S/C15H21N5O.C10H7NO/c1-16-15-19-12-6-2-5-11(13(12)20-15)14(21)18-9-10-4-3-7-17-8-10;12-7-10-5-8-3-1-2-4-9(8)6-11-10/h2,5-6,10,17H,3-4,7-9H2,1H3,(H,18,21)(H2,16,19,20);1-7H
InChIKeyMPNQBYQVZJSEOU-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.38
Rot. Bonds5

About isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide

isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 143294063) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Nameisoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide
PubChem CID143294063
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Nameisoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide
SMILESCNc1nc2c(C(=O)NCC3CCCNC3)cccc2[nH]1.O=Cc1cc2ccccc2cn1
InChIInChI=1S/C15H21N5O.C10H7NO/c1-16-15-19-12-6-2-5-11(13(12)20-15)14(21)18-9-10-4-3-7-17-8-10;12-7-10-5-8-3-1-2-4-9(8)6-11-10/h2,5-6,10,17H,3-4,7-9H2,1H3,(H,18,21)(H2,16,19,20);1-7H
InChIKeyMPNQBYQVZJSEOU-UHFFFAOYSA-N
XLogP3.38
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(piperidin-3-ylmethyl)quinoline-8-carboxamide
CID 119460242
N-(piperidin-3-ylmethyl)quinoxaline-5-carboxamide
CID 104615453
2-benzyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462305
2-methyl-N-(piperidin-3-ylmethyl)pyridine-3-carboxamide;dihydrochloride
CID 119462332
2-iodo-3-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 113265456
tert-butyl 2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 66940265
2-(4-fluorobenzoyl)-N-(piperidin-3-ylmethyl)benzamide
CID 119460024
N-(pyrrolidin-3-ylmethyl)-1H-indole-7-carboxamide
CID 80564493
2-[(4-methoxybenzoyl)amino]-N-(piperidin-3-ylmethyl)benzamide
CID 119464314
N-[4-[(6-ethoxy-6-methylcyclohexa-2,4-dien-1-yl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 163910360
2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(piperidin-3-ylmethyl)benzamide
CID 119461006
N-(piperidin-3-ylmethyl)quinoline-6-carboxamide
CID 62874382

Frequently Asked Questions

What is the IUPAC name of isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide (CID 143294063) is isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide is CNc1nc2c(C(=O)NCC3CCCNC3)cccc2[nH]1.O=Cc1cc2ccccc2cn1.
What is the InChIKey of isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is MPNQBYQVZJSEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.C10H7NO/c1-16-15-19-12-6-2-5-11(13(12)20-15)14(21)18-9-10-4-3-7-17-8-10;12-7-10-5-8-3-1-2-4-9(8)6-11-10/h2,5-6,10,17H,3-4,7-9H2,1H3,(H,18,21)(H2,16,19,20);1-7H.
What are the key properties of isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide?
isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-3-carbaldehyde;2-(methylamino)-N-(piperidin-3-ylmethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 143294063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).