(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide

C23H27N7O3 — CID 97330492

IUPAC(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2nnc(C3CCC3)o2)c2ccccc2N1Cc1nnc(C2CCC2)o1
InChIInChI=1S/C23H27N7O3/c24-21(31)18-11-29(12-19-25-27-22(32-19)14-5-3-6-14)16-9-1-2-10-17(16)30(18)13-20-26-28-23(33-20)15-7-4-8-15/h1-2,9-10,14-15,18H,3-8,11-13H2,(H2,24,31)/t18-/m0/s1
InChIKeyKVYXTYBBTFFIEL-SFHVURJKSA-N
MW449.52 g/mol
LogP2.87
Rot. Bonds7

About (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide

(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide (PubChem CID 97330492) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide.

Molecular Properties

Compound Name(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide
PubChem CID97330492
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide
SMILESNC(=O)[C@@H]1CN(Cc2nnc(C3CCC3)o2)c2ccccc2N1Cc1nnc(C2CCC2)o1
InChIInChI=1S/C23H27N7O3/c24-21(31)18-11-29(12-19-25-27-22(32-19)14-5-3-6-14)16-9-1-2-10-17(16)30(18)13-20-26-28-23(33-20)15-7-4-8-15/h1-2,9-10,14-15,18H,3-8,11-13H2,(H2,24,31)/t18-/m0/s1
InChIKeyKVYXTYBBTFFIEL-SFHVURJKSA-N
XLogP2.87
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide?
The IUPAC name of (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide (CID 97330492) is (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide.
What is the SMILES notation for (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide?
The canonical SMILES for (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide is NC(=O)[C@@H]1CN(Cc2nnc(C3CCC3)o2)c2ccccc2N1Cc1nnc(C2CCC2)o1.
What is the InChIKey of (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide?
The InChIKey is KVYXTYBBTFFIEL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N7O3/c24-21(31)18-11-29(12-19-25-27-22(32-19)14-5-3-6-14)16-9-1-2-10-17(16)30(18)13-20-26-28-23(33-20)15-7-4-8-15/h1-2,9-10,14-15,18H,3-8,11-13H2,(H2,24,31)/t18-/m0/s1.
What are the key properties of (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide?
(2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)methyl]-2,3-dihydroquinoxaline-2-carboxamide is sourced from PubChem (CID 97330492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).