(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 104895897

IUPAC(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)O)C1CC1
InChIInChI=1S/C16H20N2O3/c1-17(13-6-7-13)15(19)10-18-9-12-5-3-2-4-11(12)8-14(18)16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyZUDBYPYPOAUJNL-AWEZNQCLSA-N
MW288.35 g/mol
LogP1.12
Rot. Bonds4

About (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895897) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895897
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)O)C1CC1
InChIInChI=1S/C16H20N2O3/c1-17(13-6-7-13)15(19)10-18-9-12-5-3-2-4-11(12)8-14(18)16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyZUDBYPYPOAUJNL-AWEZNQCLSA-N
XLogP1.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-(2,3-dichloroprop-2-enyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 79173783
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909272

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895897) is (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN(C(=O)CN1Cc2ccccc2C[C@H]1C(=O)O)C1CC1.
What is the InChIKey of (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ZUDBYPYPOAUJNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17(13-6-7-13)15(19)10-18-9-12-5-3-2-4-11(12)8-14(18)16(20)21/h2-5,13-14H,6-10H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).