N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline

C29H25N5O — CID 142692272

IUPACN,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
SMILESCCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2cc3ccccc3cn2)cc1
InChIInChI=1S/C29H25N5O/c1-3-34(4-2)25-14-11-21(12-15-25)13-16-27-29(33-26-10-7-17-30-28(26)32-27)35-20-24-18-22-8-5-6-9-23(22)19-31-24/h5-12,14-15,17-19H,3-4,20H2,1-2H3
InChIKeyHDTIEQSQZIICRJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.40
Rot. Bonds6

About N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline

N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline (PubChem CID 142692272) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
PubChem CID142692272
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC NameN,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline
SMILESCCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2cc3ccccc3cn2)cc1
InChIInChI=1S/C29H25N5O/c1-3-34(4-2)25-14-11-21(12-15-25)13-16-27-29(33-26-10-7-17-30-28(26)32-27)35-20-24-18-22-8-5-6-9-23(22)19-31-24/h5-12,14-15,17-19H,3-4,20H2,1-2H3
InChIKeyHDTIEQSQZIICRJ-UHFFFAOYSA-N
XLogP5.40
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
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,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The IUPAC name of N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline (CID 142692272) is N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The canonical SMILES for N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline is CCN(CC)c1ccc(C#Cc2nc3ncccc3nc2OCc2cc3ccccc3cn2)cc1.
What is the InChIKey of N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
The InChIKey is HDTIEQSQZIICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c1-3-34(4-2)25-14-11-21(12-15-25)13-16-27-29(33-26-10-7-17-30-28(26)32-27)35-20-24-18-22-8-5-6-9-23(22)19-31-24/h5-12,14-15,17-19H,3-4,20H2,1-2H3.
What are the key properties of N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline?
N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline has a molecular weight of 459.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-[2-(isoquinolin-3-ylmethoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]aniline is sourced from PubChem (CID 142692272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).