(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N2O5 — CID 162979493

IUPAC(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H26N2O5/c1-14-18-6-8-21(28)15(2)24(18)32-25(31)19(14)7-9-22(29)26-11-16-10-17(13-26)20-4-3-5-23(30)27(20)12-16/h3-6,8,16-17,28H,7,9-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyCXOCPHOCIPYECK-IRXDYDNUSA-N
MW434.49 g/mol
LogP2.86
Rot. Bonds3

About (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162979493) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162979493
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1c(CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C25H26N2O5/c1-14-18-6-8-21(28)15(2)24(18)32-25(31)19(14)7-9-22(29)26-11-16-10-17(13-26)20-4-3-5-23(30)27(20)12-16/h3-6,8,16-17,28H,7,9-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyCXOCPHOCIPYECK-IRXDYDNUSA-N
XLogP2.86
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256691
(1R,9S)-11-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885371
(1R,9R)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-5-[hydroxy(oxido)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163168986
(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
(9R)-11-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665241
(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087820
(1R,9S)-11-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99885230
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
(1S,9S)-11-[2-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163083104
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3556996
(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163083183

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162979493) is (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1c(CCC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CXOCPHOCIPYECK-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-14-18-6-8-21(28)15(2)24(18)32-25(31)19(14)7-9-22(29)26-11-16-10-17(13-26)20-4-3-5-23(30)27(20)12-16/h3-6,8,16-17,28H,7,9-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-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 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162979493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).