3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one

C24H27N3O2 — CID 10318177

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESCN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21
InChIInChI=1S/C24H27N3O2/c1-26-22-15-23-20(13-19(22)14-24(26)28)21(25-29-23)8-7-17-9-11-27(12-10-17)16-18-5-3-2-4-6-18/h2-6,13,15,17H,7-12,14,16H2,1H3
InChIKeyGBRYDMXCJVBJHH-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.19
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one

3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one (PubChem CID 10318177) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
PubChem CID10318177
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESCN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21
InChIInChI=1S/C24H27N3O2/c1-26-22-15-23-20(13-19(22)14-24(26)28)21(25-29-23)8-7-17-9-11-27(12-10-17)16-18-5-3-2-4-6-18/h2-6,13,15,17H,7-12,14,16H2,1H3
InChIKeyGBRYDMXCJVBJHH-UHFFFAOYSA-N
XLogP4.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one (CID 10318177) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one is CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
The InChIKey is GBRYDMXCJVBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-26-22-15-23-20(13-19(22)14-24(26)28)21(25-29-23)8-7-17-9-11-27(12-10-17)16-18-5-3-2-4-6-18/h2-6,13,15,17H,7-12,14,16H2,1H3.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one has a molecular weight of 389.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 10318177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).