N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide

C31H34N8O4 — CID 44529191

IUPACN-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCCN5CCCCC5)cc4)c3)cc21
InChIInChI=1S/C31H34N8O4/c1-2-39-26-19-27(33-20-25(26)35-30(39)28-29(32)37-43-36-28)42-24-9-6-8-22(18-24)34-31(40)21-10-12-23(13-11-21)41-17-7-16-38-14-4-3-5-15-38/h6,8-13,18-20H,2-5,7,14-17H2,1H3,(H2,32,37)(H,34,40)
InChIKeyJFZMKQSBQKCCRJ-UHFFFAOYSA-N
MW582.67 g/mol
LogP5.38
Rot. Bonds11

About N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide

N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide (PubChem CID 44529191) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide
PubChem CID44529191
Molecular FormulaC31H34N8O4
Molecular Weight582.67 g/mol
Exact Mass582.27
IUPAC NameN-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide
SMILESCCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCCN5CCCCC5)cc4)c3)cc21
InChIInChI=1S/C31H34N8O4/c1-2-39-26-19-27(33-20-25(26)35-30(39)28-29(32)37-43-36-28)42-24-9-6-8-22(18-24)34-31(40)21-10-12-23(13-11-21)41-17-7-16-38-14-4-3-5-15-38/h6,8-13,18-20H,2-5,7,14-17H2,1H3,(H2,32,37)(H,34,40)
InChIKeyJFZMKQSBQKCCRJ-UHFFFAOYSA-N
XLogP5.38
TPSA146.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide?
The IUPAC name of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide (CID 44529191) is N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide.
What is the SMILES notation for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide?
The canonical SMILES for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide is CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCCN5CCCCC5)cc4)c3)cc21.
What is the InChIKey of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide?
The InChIKey is JFZMKQSBQKCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-2-39-26-19-27(33-20-25(26)35-30(39)28-29(32)37-43-36-28)42-24-9-6-8-22(18-24)34-31(40)21-10-12-23(13-11-21)41-17-7-16-38-14-4-3-5-15-38/h6,8-13,18-20H,2-5,7,14-17H2,1H3,(H2,32,37)(H,34,40).
What are the key properties of N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide?
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide has a molecular weight of 582.67 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(3-piperidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 44529191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).