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

C24H29N3O4 — CID 155705105

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C24H29N3O4/c1-4-27(5-2)19-8-9-20-17(3)21(23(28)31-22(20)15-19)11-14-30-24(29)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,26,29)
InChIKeyJRASOASZQHRHKA-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.85
Rot. Bonds9

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

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 155705105) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate
PubChem CID155705105
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C24H29N3O4/c1-4-27(5-2)19-8-9-20-17(3)21(23(28)31-22(20)15-19)11-14-30-24(29)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,26,29)
InChIKeyJRASOASZQHRHKA-UHFFFAOYSA-N
XLogP3.85
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-pyridin-3-ylethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate (CID 155705105) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCCc3cccnc3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate?
The InChIKey is JRASOASZQHRHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-27(5-2)19-8-9-20-17(3)21(23(28)31-22(20)15-19)11-14-30-24(29)26-13-10-18-7-6-12-25-16-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,26,29).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 155705105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).