(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

C24H31Cl2NO4 — CID 67620253

IUPAC(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CN(C4CCCCC4)C[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H27Cl2N.C4H4O4/c21-19-10-9-14(11-20(19)22)17-8-4-5-15-12-23(13-18(15)17)16-6-2-1-3-7-16;5-3(6)1-2-4(7)8/h9-11,15-18H,1-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17+,18+;/m0./s1
InChIKeyGRLGBAQYPSUSJH-RRDJOAQFSA-N
MW468.42 g/mol
LogP5.85
Rot. Bonds4

About (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (PubChem CID 67620253) has the molecular formula C24H31Cl2NO4 and a molecular weight of 468.42 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
PubChem CID67620253
Molecular FormulaC24H31Cl2NO4
Molecular Weight468.42 g/mol
Exact Mass467.16
IUPAC Name(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CN(C4CCCCC4)C[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H27Cl2N.C4H4O4/c21-19-10-9-14(11-20(19)22)17-8-4-5-15-12-23(13-18(15)17)16-6-2-1-3-7-16;5-3(6)1-2-4(7)8/h9-11,15-18H,1-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17+,18+;/m0./s1
InChIKeyGRLGBAQYPSUSJH-RRDJOAQFSA-N
XLogP5.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The IUPAC name of (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (CID 67620253) is (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is Clc1ccc([C@H]2CCC[C@H]3CN(C4CCCCC4)C[C@H]32)cc1Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The InChIKey is GRLGBAQYPSUSJH-RRDJOAQFSA-N. The full InChI is InChI=1S/C20H27Cl2N.C4H4O4/c21-19-10-9-14(11-20(19)22)17-8-4-5-15-12-23(13-18(15)17)16-6-2-1-3-7-16;5-3(6)1-2-4(7)8/h9-11,15-18H,1-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,17+,18+;/m0./s1.
What are the key properties of (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
(3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid has a molecular weight of 468.42 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-cyclohexyl-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is sourced from PubChem (CID 67620253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).