(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C32H33ClN4O6 — CID 54587744

IUPAC(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C32H33ClN4O6/c1-19(20-7-11-24(12-8-20)37-15-4-14-34-37)35-31(40)29(38)30(39)32(41)36-16-13-22-17-26(42-2)27(43-3)18-25(22)28(36)21-5-9-23(33)10-6-21/h4-12,14-15,17-19,28-30,38-39H,13,16H2,1-3H3,(H,35,40)/t19-,28+,29-,30-/m1/s1
InChIKeyLELQFMOAGQJJJA-CDAGOOBWSA-N
MW605.09 g/mol
LogP3.62
Rot. Bonds9

About (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54587744) has the molecular formula C32H33ClN4O6 and a molecular weight of 605.09 g/mol. Its IUPAC name is (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54587744
Molecular FormulaC32H33ClN4O6
Molecular Weight605.09 g/mol
Exact Mass604.21
IUPAC Name(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C32H33ClN4O6/c1-19(20-7-11-24(12-8-20)37-15-4-14-34-37)35-31(40)29(38)30(39)32(41)36-16-13-22-17-26(42-2)27(43-3)18-25(22)28(36)21-5-9-23(33)10-6-21/h4-12,14-15,17-19,28-30,38-39H,13,16H2,1-3H3,(H,35,40)/t19-,28+,29-,30-/m1/s1
InChIKeyLELQFMOAGQJJJA-CDAGOOBWSA-N
XLogP3.62
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.09
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54587744) is (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is LELQFMOAGQJJJA-CDAGOOBWSA-N. The full InChI is InChI=1S/C32H33ClN4O6/c1-19(20-7-11-24(12-8-20)37-15-4-14-34-37)35-31(40)29(38)30(39)32(41)36-16-13-22-17-26(42-2)27(43-3)18-25(22)28(36)21-5-9-23(33)10-6-21/h4-12,14-15,17-19,28-30,38-39H,13,16H2,1-3H3,(H,35,40)/t19-,28+,29-,30-/m1/s1.
What are the key properties of (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 605.09 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(1S)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54587744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).