N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

C23H27N4O+ — CID 4082846

IUPACN-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCC[NH+]1CCCCCC1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C23H26N4O/c28-23(25-13-16-27-14-5-1-2-6-15-27)20-17-22(18-9-11-24-12-10-18)26-21-8-4-3-7-19(20)21/h3-4,7-12,17H,1-2,5-6,13-16H2,(H,25,28)/p+1
InChIKeyLLWPAUDPRBOOCX-UHFFFAOYSA-O
MW375.50 g/mol
LogP2.49
Rot. Bonds5

About N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide

N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (PubChem CID 4082846) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
PubChem CID4082846
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC NameN-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
SMILESO=C(NCC[NH+]1CCCCCC1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C23H26N4O/c28-23(25-13-16-27-14-5-1-2-6-15-27)20-17-22(18-9-11-24-12-10-18)26-21-8-4-3-7-19(20)21/h3-4,7-12,17H,1-2,5-6,13-16H2,(H,25,28)/p+1
InChIKeyLLWPAUDPRBOOCX-UHFFFAOYSA-O
XLogP2.49
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2-piperidin-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 42749438
N-(2-phenylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4082729
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
N-(3,3-diphenylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 3457681
N-(3-hydroxybutyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 111428934
N-[2-[bis(2-methylpropyl)amino]ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4302865
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313
N-(2-imidazol-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 72933899
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 78796877
N-(2-piperazin-1-ylethyl)-2-pyridin-4-ylquinoline-4-carboxamide;dihydrochloride
CID 119447141
N-[3-(1-methylpyrazol-4-yl)propyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 72837727

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide (CID 4082846) is N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is O=C(NCC[NH+]1CCCCCC1)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
The InChIKey is LLWPAUDPRBOOCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O/c28-23(25-13-16-27-14-5-1-2-6-15-27)20-17-22(18-9-11-24-12-10-18)26-21-8-4-3-7-19(20)21/h3-4,7-12,17H,1-2,5-6,13-16H2,(H,25,28)/p+1.
What are the key properties of N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide?
N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ium-1-yl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide is sourced from PubChem (CID 4082846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).