tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C29H37ClN8O5 — CID 90755617

IUPACtert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c21
InChIInChI=1S/C29H37ClN8O5/c1-8-37-23-19(38(27(40)42-29(5,6)7)14-10-13-32-26(39)41-28(2,3)4)16-33-20(17-11-9-12-18(30)15-17)21(23)34-25(37)22-24(31)36-43-35-22/h9,11-12,15-16H,8,10,13-14H2,1-7H3,(H2,31,36)(H,32,39)
InChIKeyZEMYDLRJNOMCBO-UHFFFAOYSA-N
MW613.12 g/mol
LogP6.06
Rot. Bonds8

About tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 90755617) has the molecular formula C29H37ClN8O5 and a molecular weight of 613.12 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID90755617
Molecular FormulaC29H37ClN8O5
Molecular Weight613.12 g/mol
Exact Mass612.26
IUPAC Nametert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c21
InChIInChI=1S/C29H37ClN8O5/c1-8-37-23-19(38(27(40)42-29(5,6)7)14-10-13-32-26(39)41-28(2,3)4)16-33-20(17-11-9-12-18(30)15-17)21(23)34-25(37)22-24(31)36-43-35-22/h9,11-12,15-16H,8,10,13-14H2,1-7H3,(H2,31,36)(H,32,39)
InChIKeyZEMYDLRJNOMCBO-UHFFFAOYSA-N
XLogP6.06
TPSA163.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 90755617) is tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(N(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is ZEMYDLRJNOMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O5/c1-8-37-23-19(38(27(40)42-29(5,6)7)14-10-13-32-26(39)41-28(2,3)4)16-33-20(17-11-9-12-18(30)15-17)21(23)34-25(37)22-24(31)36-43-35-22/h9,11-12,15-16H,8,10,13-14H2,1-7H3,(H2,31,36)(H,32,39).
What are the key properties of tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 613.12 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-7-yl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 90755617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).