2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

C34H44N10O6 — CID 160696347

IUPAC2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCOc1cc(OC)cc(OCCOc2nccnc2N2CCNCC2)c1.c1cnc2c(c1)OC(COc1nccnc1N1CCNCC1)CN2
InChIInChI=1S/C18H24N4O4.C16H20N6O2/c1-23-14-11-15(24-2)13-16(12-14)25-9-10-26-18-17(20-3-4-21-18)22-7-5-19-6-8-22;1-2-13-14(18-3-1)21-10-12(24-13)11-23-16-15(19-4-5-20-16)22-8-6-17-7-9-22/h3-4,11-13,19H,5-10H2,1-2H3;1-5,12,17H,6-11H2,(H,18,21)
InChIKeyRQAUOQRGFXCQIR-UHFFFAOYSA-N
MW688.79 g/mol
LogP1.89
Rot. Bonds12

About 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 160696347) has the molecular formula C34H44N10O6 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
PubChem CID160696347
Molecular FormulaC34H44N10O6
Molecular Weight688.79 g/mol
Exact Mass688.34
IUPAC Name2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
SMILESCOc1cc(OC)cc(OCCOc2nccnc2N2CCNCC2)c1.c1cnc2c(c1)OC(COc1nccnc1N1CCNCC1)CN2
InChIInChI=1S/C18H24N4O4.C16H20N6O2/c1-23-14-11-15(24-2)13-16(12-14)25-9-10-26-18-17(20-3-4-21-18)22-7-5-19-6-8-22;1-2-13-14(18-3-1)21-10-12(24-13)11-23-16-15(19-4-5-20-16)22-8-6-17-7-9-22/h3-4,11-13,19H,5-10H2,1-2H3;1-5,12,17H,6-11H2,(H,18,21)
InChIKeyRQAUOQRGFXCQIR-UHFFFAOYSA-N
XLogP1.89
TPSA162.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The IUPAC name of 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine (CID 160696347) is 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is COc1cc(OC)cc(OCCOc2nccnc2N2CCNCC2)c1.c1cnc2c(c1)OC(COc1nccnc1N1CCNCC1)CN2.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
The InChIKey is RQAUOQRGFXCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4.C16H20N6O2/c1-23-14-11-15(24-2)13-16(12-14)25-9-10-26-18-17(20-3-4-21-18)22-7-5-19-6-8-22;1-2-13-14(18-3-1)21-10-12(24-13)11-23-16-15(19-4-5-20-16)22-8-6-17-7-9-22/h3-4,11-13,19H,5-10H2,1-2H3;1-5,12,17H,6-11H2,(H,18,21).
What are the key properties of 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine?
2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 688.79 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenoxy)ethoxy]-3-piperazin-1-ylpyrazine;2-[(3-piperazin-1-ylpyrazin-2-yl)oxymethyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 160696347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).