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

C20H25N3O2 — CID 155945564

IUPAC4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)NCC(C)N2CCc3ccccc3C2)n(C)c1
InChIInChI=1S/C20H25N3O2/c1-14(23-9-8-16-6-4-5-7-17(16)13-23)11-21-20(25)19-10-18(15(2)24)12-22(19)3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,21,25)
InChIKeyOZRZDPGUTXMFBZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.40
Rot. Bonds5

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

4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 155945564) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID155945564
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCC(=O)c1cc(C(=O)NCC(C)N2CCc3ccccc3C2)n(C)c1
InChIInChI=1S/C20H25N3O2/c1-14(23-9-8-16-6-4-5-7-17(16)13-23)11-21-20(25)19-10-18(15(2)24)12-22(19)3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,21,25)
InChIKeyOZRZDPGUTXMFBZ-UHFFFAOYSA-N
XLogP2.40
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 51727801
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]-2-methylpropanamide
CID 47163208
4-acetyl-N-[(2R)-2-hydroxypropyl]-1-methylpyrrole-2-carboxamide
CID 83039564
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylfuran-3-carboxamide
CID 32924591
3-amino-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrazine-2-carboxamide
CID 32929129
3-benzamido-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methylbenzamide
CID 42958239
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(methoxymethyl)benzamide
CID 36886538
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
4-acetyl-1-methyl-N-[2-(methylamino)propyl]pyrrole-2-carboxamide;hydrochloride
CID 120832160

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide (CID 155945564) is 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide is CC(=O)c1cc(C(=O)NCC(C)N2CCc3ccccc3C2)n(C)c1.
What is the InChIKey of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OZRZDPGUTXMFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(23-9-8-16-6-4-5-7-17(16)13-23)11-21-20(25)19-10-18(15(2)24)12-22(19)3/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,21,25).
What are the key properties of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide?
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155945564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).