4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide

C22H22ClN3O2 — CID 53307897

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2n1
InChIInChI=1S/C22H22ClN3O2/c23-21-10-9-14(13-24-21)11-15-12-19(25-17-6-2-1-5-16(15)17)22(28)26-18-7-3-4-8-20(18)27/h1-2,5-6,9-10,12-13,18,20,27H,3-4,7-8,11H2,(H,26,28)/t18-,20+/m0/s1
InChIKeyVPMUJEOFHFOHAZ-AZUAARDMSA-N
MW395.89 g/mol
LogP3.91
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide (PubChem CID 53307897) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
PubChem CID53307897
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2n1
InChIInChI=1S/C22H22ClN3O2/c23-21-10-9-14(13-24-21)11-15-12-19(25-17-6-2-1-5-16(15)17)22(28)26-18-7-3-4-8-20(18)27/h1-2,5-6,9-10,12-13,18,20,27H,3-4,7-8,11H2,(H,26,28)/t18-,20+/m0/s1
InChIKeyVPMUJEOFHFOHAZ-AZUAARDMSA-N
XLogP3.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-thiophen-3-yl-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53308061
7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312620
N-[(1S,2R)-2-hydroxycyclohexyl]-4-[[6-(1-methyl-3H-pyrazol-1-ium-4-yl)-3-pyridinyl]methyl]quinoline-2-carboxamide
CID 140706788
4-[(6-chloro-3-pyridinyl)methyl]-N-[(2S)-2-hydroxycyclohexyl]-1-(methylaminomethyl)naphthalene-2-carboxamide
CID 130441262
4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-2-carboxamide;4-bromo-1-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]quinolin-1-ium-2-carboxamide;2-chloro-5-methanidylpyridine;4-[(6-chloro-3-pyridinyl)methyl]-1-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]quinolin-1-ium-2-carboxamide;chlorozinc(1+);dichloromethane;methane
CID 160889180
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138
8-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-6-carboxamide
CID 142751744
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
1-fluoro-N-(2-hydroxycyclohexyl)-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 122668773
4-[(6-chloro-3-pyridinyl)methyl]-N-cyclohexyl-1-methoxynaphthalene-2-carboxamide
CID 88874061
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
4-[(4-amino-4-pyridin-2-ylpiperidin-1-yl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]quinoline-2-carboxamide
CID 71042497

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide (CID 53307897) is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide is O=C(N[C@H]1CCCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide?
The InChIKey is VPMUJEOFHFOHAZ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-21-10-9-14(13-24-21)11-15-12-19(25-17-6-2-1-5-16(15)17)22(28)26-18-7-3-4-8-20(18)27/h1-2,5-6,9-10,12-13,18,20,27H,3-4,7-8,11H2,(H,26,28)/t18-,20+/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2R)-2-hydroxycyclohexyl]quinoline-2-carboxamide is sourced from PubChem (CID 53307897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).