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

C16H20N2O3 — CID 104895781

IUPAC(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(CC1CC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-17(9-11-6-7-11)16(21)18-10-13-5-3-2-4-12(13)8-14(18)15(19)20/h2-5,11,14H,6-10H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNDHNUJSOJKMFNL-AWEZNQCLSA-N
MW288.35 g/mol
LogP1.96
Rot. Bonds3

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

(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895781) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895781
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(CC1CC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-17(9-11-6-7-11)16(21)18-10-13-5-3-2-4-12(13)8-14(18)15(19)20/h2-5,11,14H,6-10H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyNDHNUJSOJKMFNL-AWEZNQCLSA-N
XLogP1.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895781) is (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(CC1CC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NDHNUJSOJKMFNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(9-11-6-7-11)16(21)18-10-13-5-3-2-4-12(13)8-14(18)15(19)20/h2-5,11,14H,6-10H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[cyclopropylmethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).