(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid

C20H25Cl2NO4 — CID 67618425

IUPAC(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C18H23Cl2N.C2H2O4/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12;3-1(4)2(5)6/h6-8,12,14-16H,1-5,9-11H2;(H,3,4)(H,5,6)/t14-,15+,16+;/m0./s1
InChIKeySDZIGNZSBJMFCJ-FUQNERGOSA-N
MW414.33 g/mol
LogP4.37
Rot. Bonds3

About (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid

(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid (PubChem CID 67618425) has the molecular formula C20H25Cl2NO4 and a molecular weight of 414.33 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
PubChem CID67618425
Molecular FormulaC20H25Cl2NO4
Molecular Weight414.33 g/mol
Exact Mass413.12
IUPAC Name(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
SMILESClc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C18H23Cl2N.C2H2O4/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12;3-1(4)2(5)6/h6-8,12,14-16H,1-5,9-11H2;(H,3,4)(H,5,6)/t14-,15+,16+;/m0./s1
InChIKeySDZIGNZSBJMFCJ-FUQNERGOSA-N
XLogP4.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid with MolForge

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Related Compounds

2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid
CID 22860286
(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
CID 67618356
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67618426
(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
(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;(E)-but-2-enedioic acid
CID 67620451
N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
CID 70061208
cis-(1R,2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;oxalic acid
CID 70061209
[(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopropylmethanone
CID 141817152
2-[(3aR,4R,7aS)-4-[(3-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 110138460
2-[(3aR,4R,7aS)-4-[(4-chlorophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetic acid
CID 110138461
2-[3-(4-Chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid
CID 171154940
1-[3-(4-Chlorophenyl)-6-methylheptyl]pyrrolidine;oxalic acid
CID 171154941

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid?
The IUPAC name of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid (CID 67618425) is (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid.
What is the SMILES notation for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid?
The canonical SMILES for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid is Clc1ccc([C@H]2CCC[C@H]3CN(CC4CC4)C[C@H]32)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid?
The InChIKey is SDZIGNZSBJMFCJ-FUQNERGOSA-N. The full InChI is InChI=1S/C18H23Cl2N.C2H2O4/c19-17-7-6-13(8-18(17)20)15-3-1-2-14-10-21(11-16(14)15)9-12-4-5-12;3-1(4)2(5)6/h6-8,12,14-16H,1-5,9-11H2;(H,3,4)(H,5,6)/t14-,15+,16+;/m0./s1.
What are the key properties of (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid?
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid has a molecular weight of 414.33 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid is sourced from PubChem (CID 67618425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).