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

C25H31N5O3 — CID 59756068

IUPAC5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12
InChIInChI=1S/C25H31N5O3/c1-2-19-5-3-7-21-22(19)25(31)33-24(27-21)20-6-4-8-26-23(20)30-13-11-28(12-14-30)9-10-29-15-17-32-18-16-29/h3-8H,2,9-18H2,1H3
InChIKeyOWONBDRWUPEMJU-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.27
Rot. Bonds6

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

5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 59756068) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID59756068
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12
InChIInChI=1S/C25H31N5O3/c1-2-19-5-3-7-21-22(19)25(31)33-24(27-21)20-6-4-8-26-23(20)30-13-11-28(12-14-30)9-10-29-15-17-32-18-16-29/h3-8H,2,9-18H2,1H3
InChIKeyOWONBDRWUPEMJU-UHFFFAOYSA-N
XLogP2.27
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (CID 59756068) is 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cccc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12.
What is the InChIKey of 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is OWONBDRWUPEMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-2-19-5-3-7-21-22(19)25(31)33-24(27-21)20-6-4-8-26-23(20)30-13-11-28(12-14-30)9-10-29-15-17-32-18-16-29/h3-8H,2,9-18H2,1H3.
What are the key properties of 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 449.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 59756068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).