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

C23H27N3O4 — CID 155705127

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C23H27N3O4/c1-4-26(5-2)18-8-9-19-16(3)20(22(27)30-21(19)13-18)10-12-29-23(28)25-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H,25,28)
InChIKeyVRDPHEDNYCIAEF-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.81
Rot. Bonds8

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

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 155705127) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID155705127
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccnc3)c(=O)oc2c1
InChIInChI=1S/C23H27N3O4/c1-4-26(5-2)18-8-9-19-16(3)20(22(27)30-21(19)13-18)10-12-29-23(28)25-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H,25,28)
InChIKeyVRDPHEDNYCIAEF-UHFFFAOYSA-N
XLogP3.81
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.81
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-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate (CID 155705127) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccnc3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is VRDPHEDNYCIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-26(5-2)18-8-9-19-16(3)20(22(27)30-21(19)13-18)10-12-29-23(28)25-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H,25,28).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.81, 8 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-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 155705127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).