4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide

C23H21ClN4O3 — CID 30716596

IUPAC4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21ClN4O3/c24-20-8-7-17(12-21(20)28(30)31)23(29)26-14-22(18-6-3-10-25-13-18)27-11-9-16-4-1-2-5-19(16)15-27/h1-8,10,12-13,22H,9,11,14-15H2,(H,26,29)/t22-/m0/s1
InChIKeyFKHHEIPWKMVUPH-QFIPXVFZSA-N
MW436.90 g/mol
LogP4.17
Rot. Bonds6

About 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide

4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide (PubChem CID 30716596) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
PubChem CID30716596
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21ClN4O3/c24-20-8-7-17(12-21(20)28(30)31)23(29)26-14-22(18-6-3-10-25-13-18)27-11-9-16-4-1-2-5-19(16)15-27/h1-8,10,12-13,22H,9,11,14-15H2,(H,26,29)/t22-/m0/s1
InChIKeyFKHHEIPWKMVUPH-QFIPXVFZSA-N
XLogP4.17
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 16803264
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 41180912
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]oxamide
CID 26843509
4-chloro-3-(4-phenylphenyl)-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)benzamide
CID 58791104
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 26843439
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 26843475
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 26843459
N-[2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 22517432
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide (CID 30716596) is 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide is O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The InChIKey is FKHHEIPWKMVUPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-20-8-7-17(12-21(20)28(30)31)23(29)26-14-22(18-6-3-10-25-13-18)27-11-9-16-4-1-2-5-19(16)15-27/h1-8,10,12-13,22H,9,11,14-15H2,(H,26,29)/t22-/m0/s1.
What are the key properties of 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide has a molecular weight of 436.90 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 30716596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).