N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide

C33H29N5O2 — CID 142692276

IUPACN-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#Cc2nc3ncccc3nc2OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H29N5O2/c1-25(39)35-29-15-8-14-26(22-29)17-18-31-33(37-30-16-9-19-34-32(30)36-31)40-21-20-38(23-27-10-4-2-5-11-27)24-28-12-6-3-7-13-28/h2-16,19,22H,20-21,23-24H2,1H3,(H,35,39)
InChIKeyXJPRPRSTRQTYOS-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.46
Rot. Bonds9

About N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide

N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide (PubChem CID 142692276) has the molecular formula C33H29N5O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide
PubChem CID142692276
Molecular FormulaC33H29N5O2
Molecular Weight527.63 g/mol
Exact Mass527.23
IUPAC NameN-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C#Cc2nc3ncccc3nc2OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H29N5O2/c1-25(39)35-29-15-8-14-26(22-29)17-18-31-33(37-30-16-9-19-34-32(30)36-31)40-21-20-38(23-27-10-4-2-5-11-27)24-28-12-6-3-7-13-28/h2-16,19,22H,20-21,23-24H2,1H3,(H,35,39)
InChIKeyXJPRPRSTRQTYOS-UHFFFAOYSA-N
XLogP5.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide?
The IUPAC name of N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide (CID 142692276) is N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide is CC(=O)Nc1cccc(C#Cc2nc3ncccc3nc2OCCN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide?
The InChIKey is XJPRPRSTRQTYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2/c1-25(39)35-29-15-8-14-26(22-29)17-18-31-33(37-30-16-9-19-34-32(30)36-31)40-21-20-38(23-27-10-4-2-5-11-27)24-28-12-6-3-7-13-28/h2-16,19,22H,20-21,23-24H2,1H3,(H,35,39).
What are the key properties of N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide?
N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide has a molecular weight of 527.63 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-(dibenzylamino)ethoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]acetamide is sourced from PubChem (CID 142692276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).