2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

C25H27N3O2 — CID 6620200

IUPAC2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c29-24(19-28-16-6-12-23(28)25(30)21-9-2-1-3-10-21)26-14-7-15-27-17-13-20-8-4-5-11-22(20)18-27/h1-6,8-12,16H,7,13-15,17-19H2,(H,26,29)
InChIKeyFCZAORNVFKZVLH-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.28
Rot. Bonds8

About 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (PubChem CID 6620200) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
PubChem CID6620200
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c29-24(19-28-16-6-12-23(28)25(30)21-9-2-1-3-10-21)26-14-7-15-27-17-13-20-8-4-5-11-22(20)18-27/h1-6,8-12,16H,7,13-15,17-19H2,(H,26,29)
InChIKeyFCZAORNVFKZVLH-UHFFFAOYSA-N
XLogP3.28
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 39616511
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-(2-benzoylpyrrol-1-yl)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 20889255
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 37495697
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The IUPAC name of 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (CID 6620200) is 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The canonical SMILES for 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is O=C(Cn1cccc1C(=O)c1ccccc1)NCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The InChIKey is FCZAORNVFKZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-24(19-28-16-6-12-23(28)25(30)21-9-2-1-3-10-21)26-14-7-15-27-17-13-20-8-4-5-11-22(20)18-27/h1-6,8-12,16H,7,13-15,17-19H2,(H,26,29).
What are the key properties of 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is sourced from PubChem (CID 6620200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).