2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C20H22N2O3 — CID 75429076

IUPAC2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)c(C)n1C1CC1
InChIInChI=1S/C20H22N2O3/c1-12-11-17(13(2)22(12)15-7-8-15)19(23)21-10-9-14-5-3-4-6-16(14)18(21)20(24)25/h3-6,11,15,18H,7-10H2,1-2H3,(H,24,25)
InChIKeyDAJRTGDKRQQGCH-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.26
Rot. Bonds3

About 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 75429076) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID75429076
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)c(C)n1C1CC1
InChIInChI=1S/C20H22N2O3/c1-12-11-17(13(2)22(12)15-7-8-15)19(23)21-10-9-14-5-3-4-6-16(14)18(21)20(24)25/h3-6,11,15,18H,7-10H2,1-2H3,(H,24,25)
InChIKeyDAJRTGDKRQQGCH-UHFFFAOYSA-N
XLogP3.26
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 75429076) is 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cc1cc(C(=O)N2CCc3ccccc3C2C(=O)O)c(C)n1C1CC1.
What is the InChIKey of 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is DAJRTGDKRQQGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-11-17(13(2)22(12)15-7-8-15)19(23)21-10-9-14-5-3-4-6-16(14)18(21)20(24)25/h3-6,11,15,18H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 75429076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).