N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide

C18H23N3O — CID 51727801

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O/c1-14(12-19-18(22)17-8-5-10-20(17)2)21-11-9-15-6-3-4-7-16(15)13-21/h3-8,10,14H,9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyZLQUHTDVCMSBBK-AWEZNQCLSA-N
MW297.40 g/mol
LogP2.20
Rot. Bonds4

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 51727801) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID51727801
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cccn1C)N1CCc2ccccc2C1
InChIInChI=1S/C18H23N3O/c1-14(12-19-18(22)17-8-5-10-20(17)2)21-11-9-15-6-3-4-7-16(15)13-21/h3-8,10,14H,9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyZLQUHTDVCMSBBK-AWEZNQCLSA-N
XLogP2.20
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 155945564
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
3-amino-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrazine-2-carboxamide
CID 32929129
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(methoxymethyl)benzamide
CID 36886538
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylfuran-3-carboxamide
CID 32924591
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 32919875
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 86926725
N-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]-4-phenylbenzamide
CID 43061025

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide (CID 51727801) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide is C[C@@H](CNC(=O)c1cccn1C)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZLQUHTDVCMSBBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14(12-19-18(22)17-8-5-10-20(17)2)21-11-9-15-6-3-4-7-16(15)13-21/h3-8,10,14H,9,11-13H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 51727801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).