tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate

C40H45Cl2N5O7 — CID 163363114

About tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 163363114) has the molecular formula C40H45Cl2N5O7 and a molecular weight of 778.73 g/mol. Its IUPAC name is tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate
• PubChem CID: 163363114
• Molecular Formula: C40H45Cl2N5O7
• Molecular Weight: 778.73 g/mol
• Exact Mass: 777.27
• IUPAC Name: tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C40H45Cl2N5O7/c1-38(2,3)53-36(50)45-47(24-14-16-40(17-15-24)18-19-46(23-40)37(51)54-39(4,5)6)35(49)29-22-44-34-31(32(29)42)28(21-43-34)33(48)27-13-12-26(20-30(27)41)52-25-10-8-7-9-11-25/h7-13,20-22,24H,14-19,23H2,1-6H3,(H,43,44)(H,45,50)
• InChIKey: DFNWEFRWKSAVRA-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 143.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.73
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate (CID 163363114) is tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)NN(C(=O)c1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c2c1Cl)C1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate?

The InChIKey is DFNWEFRWKSAVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N5O7/c1-38(2,3)53-36(50)45-47(24-14-16-40(17-15-24)18-19-46(23-40)37(51)54-39(4,5)6)35(49)29-22-44-34-31(32(29)42)28(21-43-34)33(48)27-13-12-26(20-30(27)41)52-25-10-8-7-9-11-25/h7-13,20-22,24H,14-19,23H2,1-6H3,(H,43,44)(H,45,50).

What are the key properties of tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 778.73 g/mol, XLogP of 9.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 163363114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).