(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H35N3O3 — CID 10502507

IUPAC(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CC1
InChIInChI=1S/C25H35N3O3/c1-31-23-9-5-4-8-22(23)27-16-14-26(15-17-27)18-10-12-19(13-11-18)28-24(29)20-6-2-3-7-21(20)25(28)30/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3/t18?,19?,20-,21+
InChIKeyXCFCKCLGAXZMCO-ZAYGCWILSA-N
MW425.57 g/mol
LogP3.30
Rot. Bonds4

About (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 10502507) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID10502507
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CC1
InChIInChI=1S/C25H35N3O3/c1-31-23-9-5-4-8-22(23)27-16-14-26(15-17-27)18-10-12-19(13-11-18)28-24(29)20-6-2-3-7-21(20)25(28)30/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3/t18?,19?,20-,21+
InChIKeyXCFCKCLGAXZMCO-ZAYGCWILSA-N
XLogP3.30
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 10502507) is (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccccc1N1CCN(C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CC1.
What is the InChIKey of (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is XCFCKCLGAXZMCO-ZAYGCWILSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-31-23-9-5-4-8-22(23)27-16-14-26(15-17-27)18-10-12-19(13-11-18)28-24(29)20-6-2-3-7-21(20)25(28)30/h4-5,8-9,18-21H,2-3,6-7,10-17H2,1H3/t18?,19?,20-,21+.
What are the key properties of (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 425.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 10502507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).