5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide

C20H25N3O2 — CID 95123200

IUPAC5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1[nH]c(C)c(C(=O)NC[C@@H]2Cc3ccccc3CN2C)c1C
InChIInChI=1S/C20H25N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)21-10-17-9-15-7-5-6-8-16(15)11-23(17)4/h5-8,17,22H,9-11H2,1-4H3,(H,21,25)/t17-/m0/s1
InChIKeyOTVXMKMCKJOVIB-KRWDZBQOSA-N
MW339.44 g/mol
LogP2.62
Rot. Bonds4

About 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide

5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 95123200) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide
PubChem CID95123200
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)c1[nH]c(C)c(C(=O)NC[C@@H]2Cc3ccccc3CN2C)c1C
InChIInChI=1S/C20H25N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)21-10-17-9-15-7-5-6-8-16(15)11-23(17)4/h5-8,17,22H,9-11H2,1-4H3,(H,21,25)/t17-/m0/s1
InChIKeyOTVXMKMCKJOVIB-KRWDZBQOSA-N
XLogP2.62
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

5-fluoro-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyridine-3-carboxamide
CID 124756454
4-methyl-N-[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methylamino]-3-oxopropyl]benzamide
CID 91832479
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99929903
1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 135214409
2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
CID 72849015
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 125155736
4-acetyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 110906536
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 135214421
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46414503
5-acetyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 131920266
2-(4-aminopyrazol-1-yl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
CID 125174227

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide (CID 95123200) is 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide is CC(=O)c1[nH]c(C)c(C(=O)NC[C@@H]2Cc3ccccc3CN2C)c1C.
What is the InChIKey of 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is OTVXMKMCKJOVIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)21-10-17-9-15-7-5-6-8-16(15)11-23(17)4/h5-8,17,22H,9-11H2,1-4H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide?
5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,4-dimethyl-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 95123200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).