(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

C24H24ClNO3 — CID 89019563

IUPAC(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)[C@H]1CC=CC2CCN(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C24H24ClNO3/c25-19-9-5-10-20(16-19)29-24(28)21-11-4-8-18-13-15-26(23(27)22(18)21)14-12-17-6-2-1-3-7-17/h1-10,16,18,21-22H,11-15H2/t18?,21-,22?/m0/s1
InChIKeyUTLQMQJTTVCEKC-QUENFVSXSA-N
MW409.91 g/mol
LogP4.53
Rot. Bonds5

About (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate

(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (PubChem CID 89019563) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
PubChem CID89019563
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)[C@H]1CC=CC2CCN(CCc3ccccc3)C(=O)C21
InChIInChI=1S/C24H24ClNO3/c25-19-9-5-10-20(16-19)29-24(28)21-11-4-8-18-13-15-26(23(27)22(18)21)14-12-17-6-2-1-3-7-17/h1-10,16,18,21-22H,11-15H2/t18?,21-,22?/m0/s1
InChIKeyUTLQMQJTTVCEKC-QUENFVSXSA-N
XLogP4.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The IUPAC name of (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate (CID 89019563) is (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate.
What is the SMILES notation for (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The canonical SMILES for (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is O=C(Oc1cccc(Cl)c1)[C@H]1CC=CC2CCN(CCc3ccccc3)C(=O)C21.
What is the InChIKey of (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
The InChIKey is UTLQMQJTTVCEKC-QUENFVSXSA-N. The full InChI is InChI=1S/C24H24ClNO3/c25-19-9-5-10-20(16-19)29-24(28)21-11-4-8-18-13-15-26(23(27)22(18)21)14-12-17-6-2-1-3-7-17/h1-10,16,18,21-22H,11-15H2/t18?,21-,22?/m0/s1.
What are the key properties of (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate?
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate has a molecular weight of 409.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate is sourced from PubChem (CID 89019563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).