(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione

C22H20Cl2N2O3 — CID 11626155

IUPAC(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
SMILESO=C1C[C@H](O)C(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C22H20Cl2N2O3/c23-12-7-15-16(10-25(13-5-6-13)11-17(15)18(24)8-12)14-3-1-2-4-19(14)26-21(28)9-20(27)22(26)29/h1-4,7-8,13,16,20,27H,5-6,9-11H2/t16-,20-/m0/s1
InChIKeyVZZXEVNCTSQRSG-JXFKEZNVSA-N
MW431.32 g/mol
LogP3.73
Rot. Bonds3

About (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione

(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione (PubChem CID 11626155) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
PubChem CID11626155
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
SMILESO=C1C[C@H](O)C(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C22H20Cl2N2O3/c23-12-7-15-16(10-25(13-5-6-13)11-17(15)18(24)8-12)14-3-1-2-4-19(14)26-21(28)9-20(27)22(26)29/h1-4,7-8,13,16,20,27H,5-6,9-11H2/t16-,20-/m0/s1
InChIKeyVZZXEVNCTSQRSG-JXFKEZNVSA-N
XLogP3.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione (CID 11626155) is (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione is O=C1C[C@H](O)C(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?
The InChIKey is VZZXEVNCTSQRSG-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c23-12-7-15-16(10-25(13-5-6-13)11-17(15)18(24)8-12)14-3-1-2-4-19(14)26-21(28)9-20(27)22(26)29/h1-4,7-8,13,16,20,27H,5-6,9-11H2/t16-,20-/m0/s1.
What are the key properties of (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione?
(3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione has a molecular weight of 431.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 11626155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).