(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

C17H17Cl2NO3 — CID 70839743

IUPAC(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)C1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C17H17Cl2NO3/c18-13-5-4-10(8-14(13)19)9-20-7-6-11-2-1-3-12(17(22)23)15(11)16(20)21/h1-2,4-5,8,11-12,15H,3,6-7,9H2,(H,22,23)/t11-,12?,15+/m1/s1
InChIKeyUDRJPNGODPUWIV-YOMIOTDVSA-N
MW354.23 g/mol
LogP3.62
Rot. Bonds3

About (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (PubChem CID 70839743) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
PubChem CID70839743
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)C1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C17H17Cl2NO3/c18-13-5-4-10(8-14(13)19)9-20-7-6-11-2-1-3-12(17(22)23)15(11)16(20)21/h1-2,4-5,8,11-12,15H,3,6-7,9H2,(H,22,23)/t11-,12?,15+/m1/s1
InChIKeyUDRJPNGODPUWIV-YOMIOTDVSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The IUPAC name of (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (CID 70839743) is (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is O=C(O)C1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The InChIKey is UDRJPNGODPUWIV-YOMIOTDVSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c18-13-5-4-10(8-14(13)19)9-20-7-6-11-2-1-3-12(17(22)23)15(11)16(20)21/h1-2,4-5,8,11-12,15H,3,6-7,9H2,(H,22,23)/t11-,12?,15+/m1/s1.
What are the key properties of (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid has a molecular weight of 354.23 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 70839743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).