1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C40H45N3O8 — CID 54612289

IUPAC1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C)c(-n2c(C)cc(C(=O)O)c2C)c(C)c1C(=O)O
InChIInChI=1S/C23H26N2O4.C17H19NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-6-9(2)15(11(4)14(8)17(21)22)18-10(3)7-13(12(18)5)16(19)20/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;6-7H,1-5H3,(H,19,20)(H,21,22)
InChIKeyFEAFFMXTOXOJLU-UHFFFAOYSA-N
MW695.81 g/mol
LogP5.53
Rot. Bonds5

About 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 54612289) has the molecular formula C40H45N3O8 and a molecular weight of 695.81 g/mol. Its IUPAC name is 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID54612289
Molecular FormulaC40H45N3O8
Molecular Weight695.81 g/mol
Exact Mass695.32
IUPAC Name1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESCOc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C)c(-n2c(C)cc(C(=O)O)c2C)c(C)c1C(=O)O
InChIInChI=1S/C23H26N2O4.C17H19NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-6-9(2)15(11(4)14(8)17(21)22)18-10(3)7-13(12(18)5)16(19)20/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;6-7H,1-5H3,(H,19,20)(H,21,22)
InChIKeyFEAFFMXTOXOJLU-UHFFFAOYSA-N
XLogP5.53
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 54612289) is 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.Cc1cc(C)c(-n2c(C)cc(C(=O)O)c2C)c(C)c1C(=O)O.
What is the InChIKey of 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is FEAFFMXTOXOJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C17H19NO4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-8-6-9(2)15(11(4)14(8)17(21)22)18-10(3)7-13(12(18)5)16(19)20/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;6-7H,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 695.81 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-2,4,6-trimethylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid;10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 54612289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).