5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one

C25H31N5O2 — CID 45271783

IUPAC5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIInChI=1S/C25H31N5O2/c1-3-18-6-4-8-21-22(18)25(31)32-24(27-21)20-7-5-11-26-23(20)30-16-14-29(15-17-30)19-9-12-28(2)13-10-19/h4-8,11,19H,3,9-10,12-17H2,1-2H3
InChIKeyUKDHSIYUBSOPCS-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.03
Rot. Bonds4

About 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one

5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 45271783) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID45271783
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12
InChIInChI=1S/C25H31N5O2/c1-3-18-6-4-8-21-22(18)25(31)32-24(27-21)20-7-5-11-26-23(20)30-16-14-29(15-17-30)19-9-12-28(2)13-10-19/h4-8,11,19H,3,9-10,12-17H2,1-2H3
InChIKeyUKDHSIYUBSOPCS-UHFFFAOYSA-N
XLogP3.03
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (CID 45271783) is 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12.
What is the InChIKey of 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is UKDHSIYUBSOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-18-6-4-8-21-22(18)25(31)32-24(27-21)20-7-5-11-26-23(20)30-16-14-29(15-17-30)19-9-12-28(2)13-10-19/h4-8,11,19H,3,9-10,12-17H2,1-2H3.
What are the key properties of 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 433.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 45271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).