3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C36H45N11O7 — CID 176944601

About 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944601) has the molecular formula C36H45N11O7 and a molecular weight of 743.83 g/mol. Its IUPAC name is 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944601
• Molecular Formula: C36H45N11O7
• Molecular Weight: 743.83 g/mol
• Exact Mass: 743.35
• IUPAC Name: 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/CNc1c(OCCCN2CCC3(CCOCC3)C2)cc(C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H45N11O7/c1-3-46-28(17-23(2)43-46)34(50)42-35-41-26-18-25(32(38)49)21-40-33(26)45(35)12-5-4-10-39-30-27(47(51)52)19-24(31(37)48)20-29(30)54-14-6-11-44-13-7-36(22-44)8-15-53-16-9-36/h4-5,17-21,39H,3,6-16,22H2,1-2H3,(H2,37,48)(H2,38,49)(H,41,42,50)/b5-4+
• InChIKey: DLAUOYSBMZQWCF-SNAWJCMRSA-N
• XLogP: 3.25
• TPSA: 240.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.83
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944601) is 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/CNc1c(OCCCN2CCC3(CCOCC3)C2)cc(C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is DLAUOYSBMZQWCF-SNAWJCMRSA-N. The full InChI is InChI=1S/C36H45N11O7/c1-3-46-28(17-23(2)43-46)34(50)42-35-41-26-18-25(32(38)49)21-40-33(26)45(35)12-5-4-10-39-30-27(47(51)52)19-24(31(37)48)20-29(30)54-14-6-11-44-13-7-36(22-44)8-15-53-16-9-36/h4-5,17-21,39H,3,6-16,22H2,1-2H3,(H2,37,48)(H2,38,49)(H,41,42,50)/b5-4+.

What are the key properties of 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 743.83 g/mol, XLogP of 3.25, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).