5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C29H38N2O6 — CID 163877255

IUPAC5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCC1(C)OC1CCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C29H38N2O6/c1-5-28(3)24(36-28)11-13-29(4)23(37-29)10-9-17(2)12-14-31-20-15-18(32)16-22(34)26(20)30-25-19(27(31)35)7-6-8-21(25)33/h6-8,15-17,23-24,30,32-34H,5,9-14H2,1-4H3
InChIKeyPPYYXKKDFNDJHS-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.82
Rot. Bonds10

About 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 163877255) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID163877255
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCC1(C)OC1CCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21
InChIInChI=1S/C29H38N2O6/c1-5-28(3)24(36-28)11-13-29(4)23(37-29)10-9-17(2)12-14-31-20-15-18(32)16-22(34)26(20)30-25-19(27(31)35)7-6-8-21(25)33/h6-8,15-17,23-24,30,32-34H,5,9-14H2,1-4H3
InChIKeyPPYYXKKDFNDJHS-UHFFFAOYSA-N
XLogP5.82
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 163877255) is 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is CCC1(C)OC1CCC1(C)OC1CCC(C)CCN1C(=O)c2cccc(O)c2Nc2c(O)cc(O)cc21.
What is the InChIKey of 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is PPYYXKKDFNDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-28(3)24(36-28)11-13-29(4)23(37-29)10-9-17(2)12-14-31-20-15-18(32)16-22(34)26(20)30-25-19(27(31)35)7-6-8-21(25)33/h6-8,15-17,23-24,30,32-34H,5,9-14H2,1-4H3.
What are the key properties of 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?
5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 510.63 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[2-(3-ethyl-3-methyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]-3-methylpentyl]-1,3,10-trihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 163877255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).