(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C32H31NO4 — CID 135002953

IUPAC(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCCC/C(=C(/C)OC)[C@@]12O[C@@](c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C32H31NO4/c1-4-5-18-24(21(2)36-3)32-26-20-13-12-19-25(26)31(37-32,22-14-8-6-9-15-22)27-28(32)30(35)33(29(27)34)23-16-10-7-11-17-23/h6-17,19-20,27-28H,4-5,18H2,1-3H3/b24-21+/t27?,28?,31-,32+/m0/s1
InChIKeyNLIJUDOVJWKREI-YMJOVDOGSA-N
MW493.60 g/mol
LogP6.09
Rot. Bonds7

About (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 135002953) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID135002953
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Name(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCCC/C(=C(/C)OC)[C@@]12O[C@@](c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C32H31NO4/c1-4-5-18-24(21(2)36-3)32-26-20-13-12-19-25(26)31(37-32,22-14-8-6-9-15-22)27-28(32)30(35)33(29(27)34)23-16-10-7-11-17-23/h6-17,19-20,27-28H,4-5,18H2,1-3H3/b24-21+/t27?,28?,31-,32+/m0/s1
InChIKeyNLIJUDOVJWKREI-YMJOVDOGSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 135002953) is (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CCCC/C(=C(/C)OC)[C@@]12O[C@@](c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is NLIJUDOVJWKREI-YMJOVDOGSA-N. The full InChI is InChI=1S/C32H31NO4/c1-4-5-18-24(21(2)36-3)32-26-20-13-12-19-25(26)31(37-32,22-14-8-6-9-15-22)27-28(32)30(35)33(29(27)34)23-16-10-7-11-17-23/h6-17,19-20,27-28H,4-5,18H2,1-3H3/b24-21+/t27?,28?,31-,32+/m0/s1.
What are the key properties of (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 493.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 135002953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).