(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N2O5 — CID 162980635

IUPAC(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C25H26N2O5/c1-2-4-17-10-25(30)32-22-11-19(7-8-20(17)22)31-15-24(29)26-12-16-9-18(14-26)21-5-3-6-23(28)27(21)13-16/h3,5-8,10-11,16,18H,2,4,9,12-15H2,1H3/t16-,18-/m0/s1
InChIKeyXRWSZKKTRVKCJW-WMZOPIPTSA-N
MW434.49 g/mol
LogP2.93
Rot. Bonds5

About (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162980635) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162980635
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12
InChIInChI=1S/C25H26N2O5/c1-2-4-17-10-25(30)32-22-11-19(7-8-20(17)22)31-15-24(29)26-12-16-9-18(14-26)21-5-3-6-23(28)27(21)13-16/h3,5-8,10-11,16,18H,2,4,9,12-15H2,1H3/t16-,18-/m0/s1
InChIKeyXRWSZKKTRVKCJW-WMZOPIPTSA-N
XLogP2.93
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593134
11-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256667
11-[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915727
11-[2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593176
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
(1S,9R)-11-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 8016009
5-[hydroxy(oxido)amino]-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163153536
(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163050969
(1S,9S)-5-nitro-11-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429405
(1S,9R)-11-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429190
(1S,9R)-11-[(7-hydroxy-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754530
11-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593121

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162980635) is (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCc1cc(=O)oc2cc(OCC(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12.
What is the InChIKey of (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XRWSZKKTRVKCJW-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-2-4-17-10-25(30)32-22-11-19(7-8-20(17)22)31-15-24(29)26-12-16-9-18(14-26)21-5-3-6-23(28)27(21)13-16/h3,5-8,10-11,16,18H,2,4,9,12-15H2,1H3/t16-,18-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 434.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162980635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).