(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione

C17H19NO4 — CID 67296605

IUPAC(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione
SMILESCOc1c(O)ccc2c1[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3=O
InChIInChI=1S/C17H19NO4/c1-22-15-12(19)4-2-9-8-11-10-3-5-13(20)16(21)17(10,14(9)15)6-7-18-11/h2,4,10-11,18-19H,3,5-8H2,1H3/t10-,11+,17-/m0/s1
InChIKeyDKOCJCVXGLYFTO-RVPKQNPDSA-N
MW301.34 g/mol
LogP1.10
Rot. Bonds1

About (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione

(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione (PubChem CID 67296605) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione.

Molecular Properties

Compound Name(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione
PubChem CID67296605
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione
SMILESCOc1c(O)ccc2c1[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3=O
InChIInChI=1S/C17H19NO4/c1-22-15-12(19)4-2-9-8-11-10-3-5-13(20)16(21)17(10,14(9)15)6-7-18-11/h2,4,10-11,18-19H,3,5-8H2,1H3/t10-,11+,17-/m0/s1
InChIKeyDKOCJCVXGLYFTO-RVPKQNPDSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione?
The IUPAC name of (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione (CID 67296605) is (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione.
What is the SMILES notation for (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione?
The canonical SMILES for (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione is COc1c(O)ccc2c1[C@]13CCN[C@H](C2)[C@@H]1CCC(=O)C3=O.
What is the InChIKey of (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione?
The InChIKey is DKOCJCVXGLYFTO-RVPKQNPDSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-15-12(19)4-2-9-8-11-10-3-5-13(20)16(21)17(10,14(9)15)6-7-18-11/h2,4,10-11,18-19H,3,5-8H2,1H3/t10-,11+,17-/m0/s1.
What are the key properties of (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione?
(1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione has a molecular weight of 301.34 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,14-dione is sourced from PubChem (CID 67296605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).