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

C24H30N4O3 — CID 45270119

IUPAC2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1
InChIInChI=1S/C24H30N4O3/c1-4-6-10-27-11-13-28(14-12-27)22-19(8-7-9-25-22)23-26-20-16-18(30-3)15-17(5-2)21(20)24(29)31-23/h7-9,15-16H,4-6,10-14H2,1-3H3
InChIKeyGZQNXLZFZWWDQZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.74
Rot. Bonds7

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

2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (PubChem CID 45270119) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
PubChem CID45270119
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
SMILESCCCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1
InChIInChI=1S/C24H30N4O3/c1-4-6-10-27-11-13-28(14-12-27)22-19(8-7-9-25-22)23-26-20-16-18(30-3)15-17(5-2)21(20)24(29)31-23/h7-9,15-16H,4-6,10-14H2,1-3H3
InChIKeyGZQNXLZFZWWDQZ-UHFFFAOYSA-N
XLogP3.74
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one (CID 45270119) is 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is CCCCN1CCN(c2ncccc2-c2nc3cc(OC)cc(CC)c3c(=O)o2)CC1.
What is the InChIKey of 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
The InChIKey is GZQNXLZFZWWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-4-6-10-27-11-13-28(14-12-27)22-19(8-7-9-25-22)23-26-20-16-18(30-3)15-17(5-2)21(20)24(29)31-23/h7-9,15-16H,4-6,10-14H2,1-3H3.
What are the key properties of 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one?
2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one has a molecular weight of 422.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylpiperazin-1-yl)-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 45270119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).