11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one

C28H37N3O4 — CID 110070415

About 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one

11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one (PubChem CID 110070415) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one.

Molecular Properties

• Compound Name: 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one
• PubChem CID: 110070415
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one
• SMILES: O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCCC(CO)C2)OCCCCCN1
• InChI: InChI=1S/C28H37N3O4/c32-21-23-11-8-15-31(18-23)28(34)24-12-7-13-26-25(24)19-30(17-22-9-3-1-4-10-22)20-27(33)29-14-5-2-6-16-35-26/h1,3-4,7,9-10,12-13,23,32H,2,5-6,8,11,14-21H2,(H,29,33)
• InChIKey: SMAANJLNMJFBLB-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one?

The IUPAC name of 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one (CID 110070415) is 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one.

What is the SMILES notation for 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one?

The canonical SMILES for 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one is O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N2CCCC(CO)C2)OCCCCCN1.

What is the InChIKey of 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one?

The InChIKey is SMAANJLNMJFBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-21-23-11-8-15-31(18-23)28(34)24-12-7-13-26-25(24)19-30(17-22-9-3-1-4-10-22)20-27(33)29-14-5-2-6-16-35-26/h1,3-4,7,9-10,12-13,23,32H,2,5-6,8,11,14-21H2,(H,29,33).

What are the key properties of 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one?

11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one has a molecular weight of 479.62 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-9-one is sourced from PubChem (CID 110070415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).