(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 61194685

IUPAC(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C15H18N2O3/c1-16(12-6-7-12)15(20)17-9-11-5-3-2-4-10(11)8-13(17)14(18)19/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyKQHNREBJXULIEW-CYBMUJFWSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds2

About (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61194685) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61194685
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C15H18N2O3/c1-16(12-6-7-12)15(20)17-9-11-5-3-2-4-10(11)8-13(17)14(18)19/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyKQHNREBJXULIEW-CYBMUJFWSA-N
XLogP1.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895781
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895897
(3S)-2-[methyl(2-methylsulfanylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895807
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
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
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61194685) is (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KQHNREBJXULIEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16(12-6-7-12)15(20)17-9-11-5-3-2-4-10(11)8-13(17)14(18)19/h2-5,12-13H,6-9H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61194685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).