N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide

C20H21N3O — CID 52821972

IUPACN-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H21N3O/c1-23(2)18(16-9-4-3-5-10-16)14-22-20(24)19-17-11-7-6-8-15(17)12-13-21-19/h3-13,18H,14H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyDKPCJHOCLMZEBJ-SFHVURJKSA-N
MW319.41 g/mol
LogP3.27
Rot. Bonds5

About N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide

N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide (PubChem CID 52821972) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
PubChem CID52821972
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC NameN-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide
SMILESCN(C)[C@@H](CNC(=O)c1nccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H21N3O/c1-23(2)18(16-9-4-3-5-10-16)14-22-20(24)19-17-11-7-6-8-15(17)12-13-21-19/h3-13,18H,14H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyDKPCJHOCLMZEBJ-SFHVURJKSA-N
XLogP3.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
2-hydroxy-3-(isoquinoline-1-carbonylamino)propanoic acid
CID 66166243
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-naphthalen-1-ylacetamide
CID 41318235
N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyridine-4-carboxamide
CID 32730765
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-(2-bromo-3-ethylpentyl)isoquinoline-1-carboxamide
CID 106288137
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]isoquinoline-1-carboxamide
CID 122354329
5-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyrazine-2-carboxamide
CID 103817041
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 27229975
N-[(R)-(4-methoxyphenyl)-phenylmethyl]isoquinoline-1-carboxamide
CID 52786837

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide (CID 52821972) is N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide is CN(C)[C@@H](CNC(=O)c1nccc2ccccc12)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide?
The InChIKey is DKPCJHOCLMZEBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O/c1-23(2)18(16-9-4-3-5-10-16)14-22-20(24)19-17-11-7-6-8-15(17)12-13-21-19/h3-13,18H,14H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide?
N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-phenylethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 52821972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).