(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H22N2O3 — CID 166401325

IUPAC(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)n1ccc2c(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)cccc21
InChIInChI=1S/C22H22N2O3/c1-14(2)23-11-10-17-18(8-5-9-19(17)23)21(25)24-13-16-7-4-3-6-15(16)12-20(24)22(26)27/h3-11,14,20H,12-13H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyOTBAURHCGLRPCO-HXUWFJFHSA-N
MW362.43 g/mol
LogP3.87
Rot. Bonds3

About (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 166401325) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID166401325
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)n1ccc2c(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)cccc21
InChIInChI=1S/C22H22N2O3/c1-14(2)23-11-10-17-18(8-5-9-19(17)23)21(25)24-13-16-7-4-3-6-15(16)12-20(24)22(26)27/h3-11,14,20H,12-13H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyOTBAURHCGLRPCO-HXUWFJFHSA-N
XLogP3.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97324092
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895614
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 166401325) is (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)n1ccc2c(C(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)cccc21.
What is the InChIKey of (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OTBAURHCGLRPCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14(2)23-11-10-17-18(8-5-9-19(17)23)21(25)24-13-16-7-4-3-6-15(16)12-20(24)22(26)27/h3-11,14,20H,12-13H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1-propan-2-ylindole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166401325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).