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

C25H31N3O4 — CID 155169381

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)N(C)CCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C25H31N3O4/c1-5-28(6-2)20-9-10-21-18(3)22(24(29)32-23(21)16-20)12-15-31-25(30)27(4)14-11-19-8-7-13-26-17-19/h7-10,13,16-17H,5-6,11-12,14-15H2,1-4H3
InChIKeySQBSZZLZAGFGNN-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.20
Rot. Bonds9

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

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 155169381) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate
PubChem CID155169381
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)N(C)CCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C25H31N3O4/c1-5-28(6-2)20-9-10-21-18(3)22(24(29)32-23(21)16-20)12-15-31-25(30)27(4)14-11-19-8-7-13-26-17-19/h7-10,13,16-17H,5-6,11-12,14-15H2,1-4H3
InChIKeySQBSZZLZAGFGNN-UHFFFAOYSA-N
XLogP4.20
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
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-methyl-N-(2-pyridin-3-ylethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate (CID 155169381) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)N(C)CCc3cccnc3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate?
The InChIKey is SQBSZZLZAGFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-28(6-2)20-9-10-21-18(3)22(24(29)32-23(21)16-20)12-15-31-25(30)27(4)14-11-19-8-7-13-26-17-19/h7-10,13,16-17H,5-6,11-12,14-15H2,1-4H3.
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-methyl-N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 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-methyl-N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 155169381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).