5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H38N2O5 — CID 143347332

IUPAC5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCOC(C)(C)CCCC(C)C
InChIInChI=1S/C28H38N2O5/c1-18(2)8-7-13-28(4,5)35-15-12-19(3)11-14-30-22-16-20(31)17-24(33)26(22)29-25-21(27(30)34)9-6-10-23(25)32/h6,9-11,16-18,29,31-33H,7-8,12-15H2,1-5H3/b19-11+
InChIKeySBMLHGSWMLNTQX-YBFXNURJSA-N
MW482.62 g/mol
LogP6.47
Rot. Bonds10

About 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143347332) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID143347332
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCOC(C)(C)CCCC(C)C
InChIInChI=1S/C28H38N2O5/c1-18(2)8-7-13-28(4,5)35-15-12-19(3)11-14-30-22-16-20(31)17-24(33)26(22)29-25-21(27(30)34)9-6-10-23(25)32/h6,9-11,16-18,29,31-33H,7-8,12-15H2,1-5H3/b19-11+
InChIKeySBMLHGSWMLNTQX-YBFXNURJSA-N
XLogP6.47
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143347332) is 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21)CCOC(C)(C)CCCC(C)C.
What is the InChIKey of 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is SBMLHGSWMLNTQX-YBFXNURJSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-18(2)8-7-13-28(4,5)35-15-12-19(3)11-14-30-22-16-20(31)17-24(33)26(22)29-25-21(27(30)34)9-6-10-23(25)32/h6,9-11,16-18,29,31-33H,7-8,12-15H2,1-5H3/b19-11+.
What are the key properties of 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 482.62 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-(2,6-dimethylheptan-2-yloxy)-3-methylpent-2-enyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143347332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).