ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate

C31H39N3O2 — CID 66665673

IUPACethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate
SMILESCCOC(=O)CCCCCCCN1CCCc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21
InChIInChI=1S/C31H39N3O2/c1-4-36-28(35)12-8-6-5-7-9-21-34-22-10-11-27-31(34)33-30(26-19-15-24(3)16-20-26)29(32-27)25-17-13-23(2)14-18-25/h13-20H,4-12,21-22H2,1-3H3
InChIKeyHMYVCDKSHVQHGQ-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.08
Rot. Bonds11

About ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate

ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate (PubChem CID 66665673) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate.

Molecular Properties

Compound Nameethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate
PubChem CID66665673
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Nameethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate
SMILESCCOC(=O)CCCCCCCN1CCCc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21
InChIInChI=1S/C31H39N3O2/c1-4-36-28(35)12-8-6-5-7-9-21-34-22-10-11-27-31(34)33-30(26-19-15-24(3)16-20-26)29(32-27)25-17-13-23(2)14-18-25/h13-20H,4-12,21-22H2,1-3H3
InChIKeyHMYVCDKSHVQHGQ-UHFFFAOYSA-N
XLogP7.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate 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 ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate?
The IUPAC name of ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate (CID 66665673) is ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate.
What is the SMILES notation for ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate?
The canonical SMILES for ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate is CCOC(=O)CCCCCCCN1CCCc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc21.
What is the InChIKey of ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate?
The InChIKey is HMYVCDKSHVQHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-4-36-28(35)12-8-6-5-7-9-21-34-22-10-11-27-31(34)33-30(26-19-15-24(3)16-20-26)29(32-27)25-17-13-23(2)14-18-25/h13-20H,4-12,21-22H2,1-3H3.
What are the key properties of ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate?
ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate has a molecular weight of 485.67 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]octanoate is sourced from PubChem (CID 66665673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).