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

C22H29N3O2 — CID 46414503

IUPAC4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCC(CNC(=O)c1[nH]c(C)c(C(C)=O)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C22H29N3O2/c1-5-19(25-11-10-17-8-6-7-9-18(17)13-25)12-23-22(27)21-14(2)20(16(4)26)15(3)24-21/h6-9,19,24H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyYDVOMNVTFLSAJB-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.40
Rot. Bonds6

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

4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 46414503) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID46414503
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCCC(CNC(=O)c1[nH]c(C)c(C(C)=O)c1C)N1CCc2ccccc2C1
InChIInChI=1S/C22H29N3O2/c1-5-19(25-11-10-17-8-6-7-9-18(17)13-25)12-23-22(27)21-14(2)20(16(4)26)15(3)24-21/h6-9,19,24H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyYDVOMNVTFLSAJB-UHFFFAOYSA-N
XLogP3.40
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 46414423
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 46460689

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 46414503) is 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CCC(CNC(=O)c1[nH]c(C)c(C(C)=O)c1C)N1CCc2ccccc2C1.
What is the InChIKey of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is YDVOMNVTFLSAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-5-19(25-11-10-17-8-6-7-9-18(17)13-25)12-23-22(27)21-14(2)20(16(4)26)15(3)24-21/h6-9,19,24H,5,10-13H2,1-4H3,(H,23,27).
What are the key properties of 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 367.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 46414503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).