N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide

C20H22N4O3 — CID 124758168

IUPACN-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)N[C@@H](C)c3nncn3C3CCCC3)oc2c1
InChIInChI=1S/C20H22N4O3/c1-12-7-8-15-16(25)10-18(27-17(15)9-12)20(26)22-13(2)19-23-21-11-24(19)14-5-3-4-6-14/h7-11,13-14H,3-6H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyXXPDLTQZRYCAOW-ZDUSSCGKSA-N
MW366.42 g/mol
LogP3.30
Rot. Bonds4

About N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide

N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide (PubChem CID 124758168) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide
PubChem CID124758168
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide
SMILESCc1ccc2c(=O)cc(C(=O)N[C@@H](C)c3nncn3C3CCCC3)oc2c1
InChIInChI=1S/C20H22N4O3/c1-12-7-8-15-16(25)10-18(27-17(15)9-12)20(26)22-13(2)19-23-21-11-24(19)14-5-3-4-6-14/h7-11,13-14H,3-6H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyXXPDLTQZRYCAOW-ZDUSSCGKSA-N
XLogP3.30
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide (CID 124758168) is N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide is Cc1ccc2c(=O)cc(C(=O)N[C@@H](C)c3nncn3C3CCCC3)oc2c1.
What is the InChIKey of N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide?
The InChIKey is XXPDLTQZRYCAOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12-7-8-15-16(25)10-18(27-17(15)9-12)20(26)22-13(2)19-23-21-11-24(19)14-5-3-4-6-14/h7-11,13-14H,3-6H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide?
N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-7-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 124758168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).