3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C30H38N2O4 — CID 10028550

IUPAC3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cccc2c1Nc1c(OC)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O
InChIInChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(33)19-27(36-6)29(25)31-28-24(30(32)34)14-9-15-26(28)35-5/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeyNQMHETKUQXDOPG-PMPJFHHKSA-N
MW490.64 g/mol
LogP7.53
Rot. Bonds10

About 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10028550) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10028550
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cccc2c1Nc1c(OC)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O
InChIInChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(33)19-27(36-6)29(25)31-28-24(30(32)34)14-9-15-26(28)35-5/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+
InChIKeyNQMHETKUQXDOPG-PMPJFHHKSA-N
XLogP7.53
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 10028550) is 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cccc2c1Nc1c(OC)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O.
What is the InChIKey of 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is NQMHETKUQXDOPG-PMPJFHHKSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)16-17-32-25-18-23(33)19-27(36-6)29(25)31-28-24(30(32)34)14-9-15-26(28)35-5/h9-10,12,14-16,18-19,31,33H,7-8,11,13,17H2,1-6H3/b21-12+,22-16+.
What are the key properties of 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 490.64 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,10-dimethoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10028550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).