2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate

C22H26N4O4 — CID 164804483

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cnccn3)c(=O)oc2c1
InChIInChI=1S/C22H26N4O4/c1-4-26(5-2)17-6-7-18-15(3)19(21(27)30-20(18)12-17)8-11-29-22(28)25-14-16-13-23-9-10-24-16/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H,25,28)
InChIKeyWQQUAUPTEZJKSF-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.21
Rot. Bonds8

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate (PubChem CID 164804483) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
PubChem CID164804483
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cnccn3)c(=O)oc2c1
InChIInChI=1S/C22H26N4O4/c1-4-26(5-2)17-6-7-18-15(3)19(21(27)30-20(18)12-17)8-11-29-22(28)25-14-16-13-23-9-10-24-16/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H,25,28)
InChIKeyWQQUAUPTEZJKSF-UHFFFAOYSA-N
XLogP3.21
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate (CID 164804483) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cnccn3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate?
The InChIKey is WQQUAUPTEZJKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-26(5-2)17-6-7-18-15(3)19(21(27)30-20(18)12-17)8-11-29-22(28)25-14-16-13-23-9-10-24-16/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H,25,28).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate has a molecular weight of 410.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyrazin-2-ylmethyl)carbamate is sourced from PubChem (CID 164804483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).