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

C29H42N2O4 — CID 97103381

IUPAC(3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCC(CC2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)CC1
InChIInChI=1S/C29H42N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h18-25H,1-17H2/t18?,19?,20?,21?,22-,23-,24-,25+/m1/s1
InChIKeyFZEBPAUKBBDVSK-RERRZEAQSA-N
MW482.67 g/mol
LogP4.84
Rot. Bonds4

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

(3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 97103381) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID97103381
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCC(CC2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)CC1
InChIInChI=1S/C29H42N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h18-25H,1-17H2/t18?,19?,20?,21?,22-,23-,24-,25+/m1/s1
InChIKeyFZEBPAUKBBDVSK-RERRZEAQSA-N
XLogP4.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-cyclopropyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 64817600
2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)piperidin-1-yl]ethanethioamide
CID 63627700
1-cyclohexyl-3-[4-(cyclohexylmethyl)cyclohexyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 130410570
(3aR,6aS)-5-cyclohexyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129493358
2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55247004
4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79526416
2-[2-(hydroxymethyl)cyclopentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 106364697
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
2-(2-aminocyclohexyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 113361325
[4-(cyclopentylmethyl)cyclohexyl]methylcycloheptane
CID 140856779
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 2288100
2-[2-(hydroxymethyl)cyclopentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106364689

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 97103381) is (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCC(CC2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)CC1.
What is the InChIKey of (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FZEBPAUKBBDVSK-RERRZEAQSA-N. The full InChI is InChI=1S/C29H42N2O4/c32-26-22-5-1-2-6-23(22)27(33)30(26)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-28(34)24-7-3-4-8-25(24)29(31)35/h18-25H,1-17H2/t18?,19?,20?,21?,22-,23-,24-,25+/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 482.67 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-[[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]cyclohexyl]methyl]cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 97103381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).