2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate

C25H30N4O5 — CID 164627054

IUPAC2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1
InChIInChI=1S/C25H30N4O5/c1-5-29(6-2)20-7-8-21-16(3)22(24(31)34-23(21)12-20)9-10-33-25(32)27-14-18-11-19(15-26-13-18)28-17(4)30/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,27,32)(H,28,30)
InChIKeyNRXATZZTUXBJOT-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.77
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate

2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate (PubChem CID 164627054) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate
PubChem CID164627054
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1
InChIInChI=1S/C25H30N4O5/c1-5-29(6-2)20-7-8-21-16(3)22(24(31)34-23(21)12-20)9-10-33-25(32)27-14-18-11-19(15-26-13-18)28-17(4)30/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,27,32)(H,28,30)
InChIKeyNRXATZZTUXBJOT-UHFFFAOYSA-N
XLogP3.77
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-[(5-acetamido-3-pyridinyl)methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate (CID 164627054) is 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate is CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cncc(NC(C)=O)c3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate?
The InChIKey is NRXATZZTUXBJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-5-29(6-2)20-7-8-21-16(3)22(24(31)34-23(21)12-20)9-10-33-25(32)27-14-18-11-19(15-26-13-18)28-17(4)30/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,27,32)(H,28,30).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(5-acetamido-3-pyridinyl)methyl]carbamate has a molecular weight of 466.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 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-[(5-acetamido-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 164627054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).