(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H23N3O2 — CID 9462728

IUPAC(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C23H23N3O2/c1-15-7-8-16(2)26(15)20-11-9-17(10-12-20)23(28)25-14-19-6-4-3-5-18(19)13-21(25)22(24)27/h3-12,21H,13-14H2,1-2H3,(H2,24,27)/t21-/m1/s1
InChIKeyMNAQAURYXZXHIB-OAQYLSRUSA-N
MW373.46 g/mol
LogP3.15
Rot. Bonds3

About (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 9462728) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID9462728
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1
InChIInChI=1S/C23H23N3O2/c1-15-7-8-16(2)26(15)20-11-9-17(10-12-20)23(28)25-14-19-6-4-3-5-18(19)13-21(25)22(24)27/h3-12,21H,13-14H2,1-2H3,(H2,24,27)/t21-/m1/s1
InChIKeyMNAQAURYXZXHIB-OAQYLSRUSA-N
XLogP3.15
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylquinoxaline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75511775
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
2-(2,2-diphenylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17438722
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(3S)-2-(3-aminothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 61150165
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099
(3R)-2-[1-(4-chlorobenzoyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39952355
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 9462728) is (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(C)n1-c1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1.
What is the InChIKey of (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MNAQAURYXZXHIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15-7-8-16(2)26(15)20-11-9-17(10-12-20)23(28)25-14-19-6-4-3-5-18(19)13-21(25)22(24)27/h3-12,21H,13-14H2,1-2H3,(H2,24,27)/t21-/m1/s1.
What are the key properties of (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 9462728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).