11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

C29H39N3O4 — CID 110067988

IUPAC11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESO=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCC(CO)CC3)ccc2OCCCCCN1
InChIInChI=1S/C29H39N3O4/c33-22-24-11-14-32(15-12-24)29(35)18-25-9-10-27-26(17-25)20-31(19-23-7-3-1-4-8-23)21-28(34)30-13-5-2-6-16-36-27/h1,3-4,7-10,17,24,33H,2,5-6,11-16,18-22H2,(H,30,34)
InChIKeyWRKXFSXCUKXCEP-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.14
Rot. Bonds5

About 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one

11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (PubChem CID 110067988) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.

Molecular Properties

Compound Name11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
PubChem CID110067988
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
SMILESO=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCC(CO)CC3)ccc2OCCCCCN1
InChIInChI=1S/C29H39N3O4/c33-22-24-11-14-32(15-12-24)29(35)18-25-9-10-27-26(17-25)20-31(19-23-7-3-1-4-8-23)21-28(34)30-13-5-2-6-16-36-27/h1,3-4,7-10,17,24,33H,2,5-6,11-16,18-22H2,(H,30,34)
InChIKeyWRKXFSXCUKXCEP-UHFFFAOYSA-N
XLogP3.14
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The IUPAC name of 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one (CID 110067988) is 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one.
What is the SMILES notation for 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The canonical SMILES for 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is O=C1CN(Cc2ccccc2)Cc2cc(CC(=O)N3CCC(CO)CC3)ccc2OCCCCCN1.
What is the InChIKey of 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
The InChIKey is WRKXFSXCUKXCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c33-22-24-11-14-32(15-12-24)29(35)18-25-9-10-27-26(17-25)20-31(19-23-7-3-1-4-8-23)21-28(34)30-13-5-2-6-16-36-27/h1,3-4,7-10,17,24,33H,2,5-6,11-16,18-22H2,(H,30,34).
What are the key properties of 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one?
11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one has a molecular weight of 493.65 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-15-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one is sourced from PubChem (CID 110067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).