4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

C21H27N3O4 — CID 53012835

IUPAC4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)CC1
InChIInChI=1S/C21H27N3O4/c1-15-6-10-22(11-7-15)19(25)13-24-17-12-16(21(27)23-8-2-3-9-23)4-5-18(17)28-14-20(24)26/h4-5,12,15H,2-3,6-11,13-14H2,1H3
InChIKeySNKOOWPYCCOEDC-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.91
Rot. Bonds3

About 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (PubChem CID 53012835) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
PubChem CID53012835
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
SMILESCC1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)CC1
InChIInChI=1S/C21H27N3O4/c1-15-6-10-22(11-7-15)19(25)13-24-17-12-16(21(27)23-8-2-3-9-23)4-5-18(17)28-14-20(24)26/h4-5,12,15H,2-3,6-11,13-14H2,1H3
InChIKeySNKOOWPYCCOEDC-UHFFFAOYSA-N
XLogP1.91
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one (CID 53012835) is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is CC1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
The InChIKey is SNKOOWPYCCOEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-6-10-22(11-7-15)19(25)13-24-17-12-16(21(27)23-8-2-3-9-23)4-5-18(17)28-14-20(24)26/h4-5,12,15H,2-3,6-11,13-14H2,1H3.
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one?
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one has a molecular weight of 385.46 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 53012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).