2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide

C19H22ClN3O2 — CID 118934801

IUPAC2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccnc(Cl)c1
InChIInChI=1S/C19H22ClN3O2/c20-18-11-15(5-8-21-18)19(25)22-9-6-17(24)13-23-10-7-14-3-1-2-4-16(14)12-23/h1-5,8,11,17,24H,6-7,9-10,12-13H2,(H,22,25)
InChIKeyCLPSNBRUFIBSJT-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.27
Rot. Bonds6

About 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide (PubChem CID 118934801) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
PubChem CID118934801
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccnc(Cl)c1
InChIInChI=1S/C19H22ClN3O2/c20-18-11-15(5-8-21-18)19(25)22-9-6-17(24)13-23-10-7-14-3-1-2-4-16(14)12-23/h1-5,8,11,17,24H,6-7,9-10,12-13H2,(H,22,25)
InChIKeyCLPSNBRUFIBSJT-UHFFFAOYSA-N
XLogP2.27
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-3-carboxamide
CID 131971608
2-[(1-acetylpiperidin-4-yl)amino]-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide
CID 118934914
4-(difluoromethoxy)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]benzamide
CID 131975152
2-chloro-N-(3-hydroxy-3-phenylpropyl)pyridine-4-carboxamide
CID 111472064
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide
CID 123265124
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191
(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 90250355
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 139296989
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(2,2,2-trifluoroethylamino)propyl]pyridine-4-carboxamide
CID 149078340
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-1-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 131971604
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylpyrazol-3-yl)amino]pyridine-4-carboxamide
CID 118553946
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide (CID 118934801) is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide is O=C(NCCC(O)CN1CCc2ccccc2C1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
The InChIKey is CLPSNBRUFIBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-18-11-15(5-8-21-18)19(25)22-9-6-17(24)13-23-10-7-14-3-1-2-4-16(14)12-23/h1-5,8,11,17,24H,6-7,9-10,12-13H2,(H,22,25).
What are the key properties of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide?
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]pyridine-4-carboxamide is sourced from PubChem (CID 118934801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).