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BBJONBDESPRKIZ-UHFFFAOYSA-N

C31H31N7O5 — CID 121249817

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31N7O5/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35)
InChIKeyBBJONBDESPRKIZ-UHFFFAOYSA-N
MW581.63 g/mol
LogP4.19
Rot. Bonds6

About BBJONBDESPRKIZ-UHFFFAOYSA-N

BBJONBDESPRKIZ-UHFFFAOYSA-N (PubChem CID 121249817) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameBBJONBDESPRKIZ-UHFFFAOYSA-N
PubChem CID121249817
Molecular FormulaC31H31N7O5
Molecular Weight581.63 g/mol
Exact Mass581.24
IUPAC Name5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1
InChIInChI=1S/C31H31N7O5/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35)
InChIKeyBBJONBDESPRKIZ-UHFFFAOYSA-N
XLogP4.19
TPSA159.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of BBJONBDESPRKIZ-UHFFFAOYSA-N?
The IUPAC name of BBJONBDESPRKIZ-UHFFFAOYSA-N (CID 121249817) is 5-tert-butyl-N-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for BBJONBDESPRKIZ-UHFFFAOYSA-N?
The canonical SMILES for BBJONBDESPRKIZ-UHFFFAOYSA-N is CC(C)(C)c1nc(C(=O)Nc2cccc(-c3ccnc4nc(-c5ccc(C(=O)N6CCOCC6)cc5)[nH]c34)c2CO)no1.
What is the InChIKey of BBJONBDESPRKIZ-UHFFFAOYSA-N?
The InChIKey is BBJONBDESPRKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5/c1-31(2,3)30-36-27(37-43-30)28(40)33-23-6-4-5-20(22(23)17-39)21-11-12-32-26-24(21)34-25(35-26)18-7-9-19(10-8-18)29(41)38-13-15-42-16-14-38/h4-12,39H,13-17H2,1-3H3,(H,33,40)(H,32,34,35).
What are the key properties of BBJONBDESPRKIZ-UHFFFAOYSA-N?
BBJONBDESPRKIZ-UHFFFAOYSA-N has a molecular weight of 581.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for BBJONBDESPRKIZ-UHFFFAOYSA-N is sourced from PubChem (CID 121249817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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