2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide

C32H30ClN5O2 — CID 126501547

IUPAC2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESCc1nc(NCCOCc2ccccc2)ccc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C32H30ClN5O2/c1-22-26(8-10-31(38-22)35-13-14-40-21-23-5-3-2-4-6-23)19-37-32(39)25-11-12-34-29(18-25)16-24-7-9-30-27(15-24)17-28(33)20-36-30/h2-12,15,17-18,20H,13-14,16,19,21H2,1H3,(H,35,38)(H,37,39)
InChIKeyTVQDFHXJDCKTEJ-UHFFFAOYSA-N
MW552.08 g/mol
LogP6.14
Rot. Bonds11

About 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide

2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 126501547) has the molecular formula C32H30ClN5O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID126501547
Molecular FormulaC32H30ClN5O2
Molecular Weight552.08 g/mol
Exact Mass551.21
IUPAC Name2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESCc1nc(NCCOCc2ccccc2)ccc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C32H30ClN5O2/c1-22-26(8-10-31(38-22)35-13-14-40-21-23-5-3-2-4-6-23)19-37-32(39)25-11-12-34-29(18-25)16-24-7-9-30-27(15-24)17-28(33)20-36-30/h2-12,15,17-18,20H,13-14,16,19,21H2,1H3,(H,35,38)(H,37,39)
InChIKeyTVQDFHXJDCKTEJ-UHFFFAOYSA-N
XLogP6.14
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(6-amino-5-chloro-2-methyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;5-(aminomethyl)-3-chloro-6-methylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;hydrochloride
CID 159580689
N-[(6-chloroimidazo[1,2-a]pyrimidin-3-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665343
2-[(3-chloroquinolin-6-yl)methyl]-N-(3-ethyliminopropyl)pyridine-4-carboxamide
CID 145002112
N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
CID 177191376
N-[(3-amino-1-methylimidazo[1,5-a]pyridin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665326
2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(6-fluoro-1H-indol-5-yl)methanamine
CID 160878239
2-[(3-chloroquinolin-6-yl)methyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 118665244
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665434
5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride
CID 160730229
5-[[1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]ethenylamino]methyl]-4-methylpyridin-2-amine
CID 118669075
N-[(3-aminoimidazo[1,5-c]pyrimidin-7-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665307
N-[(6-amino-5-cyano-2-methyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide (CID 126501547) is 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide is Cc1nc(NCCOCc2ccccc2)ccc1CNC(=O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is TVQDFHXJDCKTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O2/c1-22-26(8-10-31(38-22)35-13-14-40-21-23-5-3-2-4-6-23)19-37-32(39)25-11-12-34-29(18-25)16-24-7-9-30-27(15-24)17-28(33)20-36-30/h2-12,15,17-18,20H,13-14,16,19,21H2,1H3,(H,35,38)(H,37,39).
What are the key properties of 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide?
2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroquinolin-6-yl)methyl]-N-[[2-methyl-6-(2-phenylmethoxyethylamino)-3-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126501547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).