5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C29H32N2O8 — CID 3848629

IUPAC5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOC(=O)c1c(OC)cc(OC)cc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C29H32N2O8/c1-37-18-14-19(21(27(34)39-3)20(15-18)38-2)24-22-23(26(33)31(25(22)32)17-12-8-5-9-13-17)29(30-24,28(35)36)16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,22-24,30H,5,8-9,12-13H2,1-3H3,(H,35,36)
InChIKeyNXZSGNBHYNSRRF-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.05
Rot. Bonds7

About 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3848629) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3848629
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOC(=O)c1c(OC)cc(OC)cc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(C3CCCCC3)C(=O)C12
InChIInChI=1S/C29H32N2O8/c1-37-18-14-19(21(27(34)39-3)20(15-18)38-2)24-22-23(26(33)31(25(22)32)17-12-8-5-9-13-17)29(30-24,28(35)36)16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,22-24,30H,5,8-9,12-13H2,1-3H3,(H,35,36)
InChIKeyNXZSGNBHYNSRRF-UHFFFAOYSA-N
XLogP3.05
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3848629) is 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1c(OC)cc(OC)cc1C1NC(C(=O)O)(c2ccccc2)C2C(=O)N(C3CCCCC3)C(=O)C12.
What is the InChIKey of 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NXZSGNBHYNSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-37-18-14-19(21(27(34)39-3)20(15-18)38-2)24-22-23(26(33)31(25(22)32)17-12-8-5-9-13-17)29(30-24,28(35)36)16-10-6-4-7-11-16/h4,6-7,10-11,14-15,17,22-24,30H,5,8-9,12-13H2,1-3H3,(H,35,36).
What are the key properties of 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3848629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).