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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid

C36H35N3O8 — CID 54600837

IUPAC4a,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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(C)n1-c1ccccc1C(=O)O.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C21H22N2O2.C15H13NO6/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-7-11(14(19)20)12(15(21)22)8(2)16(7)10-6-4-3-5-9(10)13(17)18/h1-5,13,16-17,19-20H,6-11H2;3-6H,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyLXYPUAJMXKYJCP-UHFFFAOYSA-N
MW637.69 g/mol
LogP4.28
Rot. Bonds4

About 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid

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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid (PubChem CID 54600837) has the molecular formula C36H35N3O8 and a molecular weight of 637.69 g/mol. Its IUPAC name is 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid.

Molecular Properties

Compound Name4a,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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid
PubChem CID54600837
Molecular FormulaC36H35N3O8
Molecular Weight637.69 g/mol
Exact Mass637.24
IUPAC Name4a,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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid
SMILESCc1c(C(=O)O)c(C(=O)O)c(C)n1-c1ccccc1C(=O)O.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
InChIInChI=1S/C21H22N2O2.C15H13NO6/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-7-11(14(19)20)12(15(21)22)8(2)16(7)10-6-4-3-5-9(10)13(17)18/h1-5,13,16-17,19-20H,6-11H2;3-6H,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyLXYPUAJMXKYJCP-UHFFFAOYSA-N
XLogP4.28
TPSA149.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid?
The IUPAC name of 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid (CID 54600837) is 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid.
What is the SMILES notation for 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid?
The canonical SMILES for 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid is Cc1c(C(=O)O)c(C(=O)O)c(C)n1-c1ccccc1C(=O)O.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46.
What is the InChIKey of 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid?
The InChIKey is LXYPUAJMXKYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C15H13NO6/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-7-11(14(19)20)12(15(21)22)8(2)16(7)10-6-4-3-5-9(10)13(17)18/h1-5,13,16-17,19-20H,6-11H2;3-6H,1-2H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid?
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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid has a molecular weight of 637.69 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-carboxyphenyl)-2,5-dimethylpyrrole-3,4-dicarboxylic acid is sourced from PubChem (CID 54600837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).