4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one

C30H21BrN4O2 — CID 23298122

IUPAC4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCOc1ccc2cc(-c3cccc(-n4c(=O)c(Cc5cccnc5)nc5cccnc54)c3)ccc2c1Br
InChIInChI=1S/C30H21BrN4O2/c1-37-27-12-10-22-16-21(9-11-24(22)28(27)31)20-6-2-7-23(17-20)35-29-25(8-4-14-33-29)34-26(30(35)36)15-19-5-3-13-32-18-19/h2-14,16-18H,15H2,1H3
InChIKeyKUYOSXFBPQKTMV-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.36
Rot. Bonds5

About 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one

4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one (PubChem CID 23298122) has the molecular formula C30H21BrN4O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one
PubChem CID23298122
Molecular FormulaC30H21BrN4O2
Molecular Weight549.43 g/mol
Exact Mass548.08
IUPAC Name4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one
SMILESCOc1ccc2cc(-c3cccc(-n4c(=O)c(Cc5cccnc5)nc5cccnc54)c3)ccc2c1Br
InChIInChI=1S/C30H21BrN4O2/c1-37-27-12-10-22-16-21(9-11-24(22)28(27)31)20-6-2-7-23(17-20)35-29-25(8-4-14-33-29)34-26(30(35)36)15-19-5-3-13-32-18-19/h2-14,16-18H,15H2,1H3
InChIKeyKUYOSXFBPQKTMV-UHFFFAOYSA-N
XLogP6.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one (CID 23298122) is 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one is COc1ccc2cc(-c3cccc(-n4c(=O)c(Cc5cccnc5)nc5cccnc54)c3)ccc2c1Br.
What is the InChIKey of 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one?
The InChIKey is KUYOSXFBPQKTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN4O2/c1-37-27-12-10-22-16-21(9-11-24(22)28(27)31)20-6-2-7-23(17-20)35-29-25(8-4-14-33-29)34-26(30(35)36)15-19-5-3-13-32-18-19/h2-14,16-18H,15H2,1H3.
What are the key properties of 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one?
4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one has a molecular weight of 549.43 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-bromo-6-methoxynaphthalen-2-yl)phenyl]-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 23298122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).