(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C26H28N2O5 — CID 125429543

IUPAC(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1coc2cc3oc(=O)c(CC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc12
InChIInChI=1S/C26H28N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h7,9,13,16-17,21H,3-6,8,10-12H2,1-2H3/t16-,17+,21-/m1/s1
InChIKeyCRWBKSFEXIYZNQ-LLGFUMIMSA-N
MW448.52 g/mol
LogP3.56
Rot. Bonds2

About (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 125429543) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID125429543
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1coc2cc3oc(=O)c(CC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc12
InChIInChI=1S/C26H28N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h7,9,13,16-17,21H,3-6,8,10-12H2,1-2H3/t16-,17+,21-/m1/s1
InChIKeyCRWBKSFEXIYZNQ-LLGFUMIMSA-N
XLogP3.56
TPSA83.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 125429543) is (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1coc2cc3oc(=O)c(CC(=O)N4C[C@H]5C[C@@H](C4)[C@H]4CCCC(=O)N4C5)c(C)c3cc12.
What is the InChIKey of (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CRWBKSFEXIYZNQ-LLGFUMIMSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h7,9,13,16-17,21H,3-6,8,10-12H2,1-2H3/t16-,17+,21-/m1/s1.
What are the key properties of (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 448.52 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 125429543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).