3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide

C23H26N6O — CID 172583112

IUPAC3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide
SMILESC/N=C/c1cc(-c2cnc3ccc(C(=O)N(C)CC4CCCC4)cc3n2)cnc1N
InChIInChI=1S/C23H26N6O/c1-25-11-18-9-17(12-27-22(18)24)21-13-26-19-8-7-16(10-20(19)28-21)23(30)29(2)14-15-5-3-4-6-15/h7-13,15H,3-6,14H2,1-2H3,(H2,24,27)/b25-11+
InChIKeyIJLPFEUYBBLYMS-OPEKNORGSA-N
MW402.50 g/mol
LogP3.58
Rot. Bonds5

About 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide

3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide (PubChem CID 172583112) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide
PubChem CID172583112
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide
SMILESC/N=C/c1cc(-c2cnc3ccc(C(=O)N(C)CC4CCCC4)cc3n2)cnc1N
InChIInChI=1S/C23H26N6O/c1-25-11-18-9-17(12-27-22(18)24)21-13-26-19-8-7-16(10-20(19)28-21)23(30)29(2)14-15-5-3-4-6-15/h7-13,15H,3-6,14H2,1-2H3,(H2,24,27)/b25-11+
InChIKeyIJLPFEUYBBLYMS-OPEKNORGSA-N
XLogP3.58
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide?
The IUPAC name of 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide (CID 172583112) is 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide.
What is the SMILES notation for 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide?
The canonical SMILES for 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide is C/N=C/c1cc(-c2cnc3ccc(C(=O)N(C)CC4CCCC4)cc3n2)cnc1N.
What is the InChIKey of 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide?
The InChIKey is IJLPFEUYBBLYMS-OPEKNORGSA-N. The full InChI is InChI=1S/C23H26N6O/c1-25-11-18-9-17(12-27-22(18)24)21-13-26-19-8-7-16(10-20(19)28-21)23(30)29(2)14-15-5-3-4-6-15/h7-13,15H,3-6,14H2,1-2H3,(H2,24,27)/b25-11+.
What are the key properties of 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide?
3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide is sourced from PubChem (CID 172583112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).