1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione

C31H28N2O4 — CID 122548418

IUPAC1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
SMILESO=C1C=C2N(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(O)c3ccccc35)C[C@H]3CC23c2ccccc21
InChIInChI=1S/C31H28N2O4/c34-24-12-26-30(22-8-3-1-6-20(22)24)14-18(30)16-32(26)28(36)10-5-11-29(37)33-17-19-15-31(19)23-9-4-2-7-21(23)25(35)13-27(31)33/h1-4,6-9,12-13,18-19,24,34H,5,10-11,14-17H2/t18-,19-,24?,30?,31?/m1/s1
InChIKeyDVESTNZFZSPPPY-WTSHBNEPSA-N
MW492.58 g/mol
LogP3.77
Rot. Bonds4

About 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione

1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione (PubChem CID 122548418) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
PubChem CID122548418
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione
SMILESO=C1C=C2N(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(O)c3ccccc35)C[C@H]3CC23c2ccccc21
InChIInChI=1S/C31H28N2O4/c34-24-12-26-30(22-8-3-1-6-20(22)24)14-18(30)16-32(26)28(36)10-5-11-29(37)33-17-19-15-31(19)23-9-4-2-7-21(23)25(35)13-27(31)33/h1-4,6-9,12-13,18-19,24,34H,5,10-11,14-17H2/t18-,19-,24?,30?,31?/m1/s1
InChIKeyDVESTNZFZSPPPY-WTSHBNEPSA-N
XLogP3.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The IUPAC name of 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione (CID 122548418) is 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione.
What is the SMILES notation for 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The canonical SMILES for 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione is O=C1C=C2N(C(=O)CCCC(=O)N3C[C@H]4CC45C3=CC(O)c3ccccc35)C[C@H]3CC23c2ccccc21.
What is the InChIKey of 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
The InChIKey is DVESTNZFZSPPPY-WTSHBNEPSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-24-12-26-30(22-8-3-1-6-20(22)24)14-18(30)16-32(26)28(36)10-5-11-29(37)33-17-19-15-31(19)23-9-4-2-7-21(23)25(35)13-27(31)33/h1-4,6-9,12-13,18-19,24,34H,5,10-11,14-17H2/t18-,19-,24?,30?,31?/m1/s1.
What are the key properties of 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione?
1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione has a molecular weight of 492.58 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]-5-[(13S)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-11-yl]pentane-1,5-dione is sourced from PubChem (CID 122548418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).