5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one

C26H33N5O4 — CID 45267494

IUPAC5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12
InChIInChI=1S/C26H33N5O4/c1-3-19-17-20(33-2)18-22-23(19)26(32)35-25(28-22)21-5-4-6-27-24(21)31-11-9-29(10-12-31)7-8-30-13-15-34-16-14-30/h4-6,17-18H,3,7-16H2,1-2H3
InChIKeyIGHRJMJAQMMXEU-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.28
Rot. Bonds7

About 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one

5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 45267494) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID45267494
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12
InChIInChI=1S/C26H33N5O4/c1-3-19-17-20(33-2)18-22-23(19)26(32)35-25(28-22)21-5-4-6-27-24(21)31-11-9-29(10-12-31)7-8-30-13-15-34-16-14-30/h4-6,17-18H,3,7-16H2,1-2H3
InChIKeyIGHRJMJAQMMXEU-UHFFFAOYSA-N
XLogP2.28
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one (CID 45267494) is 5-ethyl-7-methoxy-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-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN4CCOCC4)CC3)oc(=O)c12.
What is the InChIKey of 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is IGHRJMJAQMMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-3-19-17-20(33-2)18-22-23(19)26(32)35-25(28-22)21-5-4-6-27-24(21)31-11-9-29(10-12-31)7-8-30-13-15-34-16-14-30/h4-6,17-18H,3,7-16H2,1-2H3.
What are the key properties of 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one?
5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 479.58 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-methoxy-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 45267494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).