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

C25H31N3O5S — CID 18348826

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid
SMILESCN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O
InChIInChI=1S/C24H27N3O2.CH4O3S/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;1-5(2,3)4/h2-6,13,15,17H,7-12,14,16H2,1H3;1H3,(H,2,3,4)
InChIKeyFWGBNMSZIJHEBQ-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.70
Rot. Bonds5

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid (PubChem CID 18348826) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 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;methanesulfonic acid.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid
PubChem CID18348826
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid
SMILESCN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O
InChIInChI=1S/C24H27N3O2.CH4O3S/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;1-5(2,3)4/h2-6,13,15,17H,7-12,14,16H2,1H3;1H3,(H,2,3,4)
InChIKeyFWGBNMSZIJHEBQ-UHFFFAOYSA-N
XLogP3.70
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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;methanesulfonic acid?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid (CID 18348826) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid.
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;methanesulfonic acid?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid is CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid?
The InChIKey is FWGBNMSZIJHEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.CH4O3S/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;1-5(2,3)4/h2-6,13,15,17H,7-12,14,16H2,1H3;1H3,(H,2,3,4).
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;methanesulfonic acid?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one;methanesulfonic acid has a molecular weight of 485.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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;methanesulfonic acid is sourced from PubChem (CID 18348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).