(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid

C29H27N3O7 — CID 22856845

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(O)c1cccnc1-c1ncccc1C(=O)O
InChIInChI=1S/C17H19NO3.C12H8N2O4/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-6H,(H,15,16)(H,17,18)/t10-,11+,13-,16-,17-;/m0./s1
InChIKeyVPDUWAVKKVVHFO-VYKNHSEDSA-N
MW529.55 g/mol
LogP2.74
Rot. Bonds3

About (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid

(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid (PubChem CID 22856845) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
PubChem CID22856845
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(O)c1cccnc1-c1ncccc1C(=O)O
InChIInChI=1S/C17H19NO3.C12H8N2O4/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-6H,(H,15,16)(H,17,18)/t10-,11+,13-,16-,17-;/m0./s1
InChIKeyVPDUWAVKKVVHFO-VYKNHSEDSA-N
XLogP2.74
TPSA153.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid (CID 22856845) is (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.O=C(O)c1cccnc1-c1ncccc1C(=O)O.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid?
The InChIKey is VPDUWAVKKVVHFO-VYKNHSEDSA-N. The full InChI is InChI=1S/C17H19NO3.C12H8N2O4/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1-6H,(H,15,16)(H,17,18)/t10-,11+,13-,16-,17-;/m0./s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid?
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid has a molecular weight of 529.55 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 22856845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).