(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid

C16H18Cl2N2O4 — CID 177026097

IUPAC(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)[C@@H]1CN(C(=O)O)CCO1
InChIInChI=1S/C16H18Cl2N2O4/c1-9-14-10(6-11(17)7-12(14)18)2-3-20(9)15(21)13-8-19(16(22)23)4-5-24-13/h6-7,9,13H,2-5,8H2,1H3,(H,22,23)/t9?,13-/m0/s1
InChIKeyCXAUTNYVRGUWDV-NCWAPJAISA-N
MW373.24 g/mol
LogP2.82
Rot. Bonds1

About (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid

(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid (PubChem CID 177026097) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
PubChem CID177026097
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Name(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid
SMILESCC1c2c(Cl)cc(Cl)cc2CCN1C(=O)[C@@H]1CN(C(=O)O)CCO1
InChIInChI=1S/C16H18Cl2N2O4/c1-9-14-10(6-11(17)7-12(14)18)2-3-20(9)15(21)13-8-19(16(22)23)4-5-24-13/h6-7,9,13H,2-5,8H2,1H3,(H,22,23)/t9?,13-/m0/s1
InChIKeyCXAUTNYVRGUWDV-NCWAPJAISA-N
XLogP2.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminooxan-2-yl)-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
CID 177026163
tert-butyl 6-[(1S)-6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,4-oxazepane-4-carboxylate
CID 177026208
1-[3-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166413068
4-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 119240168
(2S)-4-[(1R,2S)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 125120523
(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-[(Z)-1-methyliminopent-2-en-2-yl]piperidin-1-yl]methanone
CID 177026222
(2S)-2-[6-chloro-2-[(2S)-2-methylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 174160562
6-[[2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 178029102
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
3,5-dichloro-2-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61188726
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 175819870
(2S)-2-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]morpholine-4-carboxylic acid
CID 174210765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid (CID 177026097) is (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid is CC1c2c(Cl)cc(Cl)cc2CCN1C(=O)[C@@H]1CN(C(=O)O)CCO1.
What is the InChIKey of (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid?
The InChIKey is CXAUTNYVRGUWDV-NCWAPJAISA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-9-14-10(6-11(17)7-12(14)18)2-3-20(9)15(21)13-8-19(16(22)23)4-5-24-13/h6-7,9,13H,2-5,8H2,1H3,(H,22,23)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid?
(2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid has a molecular weight of 373.24 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6,8-dichloro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 177026097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).