N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H47N7O8S — CID 155600876

About N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600876) has the molecular formula C43H47N7O8S and a molecular weight of 821.96 g/mol. Its IUPAC name is N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600876
• Molecular Formula: C43H47N7O8S
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.32
• IUPAC Name: N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4COCCO4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c1)C2
• InChI: InChI=1S/C43H47N7O8S/c1-2-28-6-3-4-7-35(28)38-8-5-15-49(38)31-21-43(22-31)26-48(27-43)30-9-11-36(40(19-30)58-32-18-29-13-14-44-41(29)46-23-32)42(51)47-59(54,55)34-10-12-37(39(20-34)50(52)53)45-24-33-25-56-16-17-57-33/h3-4,6-7,9-14,18-20,23,31,33,38,45H,2,5,8,15-17,21-22,24-27H2,1H3,(H,44,46)(H,47,51)/t33-,38-/m0/s1
• InChIKey: PTMUOFCHDSPKIQ-BAOFOTJISA-N
• XLogP: 6.58
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600876) is N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NC[C@H]4COCCO4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c1)C2.

What is the InChIKey of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is PTMUOFCHDSPKIQ-BAOFOTJISA-N. The full InChI is InChI=1S/C43H47N7O8S/c1-2-28-6-3-4-7-35(28)38-8-5-15-49(38)31-21-43(22-31)26-48(27-43)30-9-11-36(40(19-30)58-32-18-29-13-14-44-41(29)46-23-32)42(51)47-59(54,55)34-10-12-37(39(20-34)50(52)53)45-24-33-25-56-16-17-57-33/h3-4,6-7,9-14,18-20,23,31,33,38,45H,2,5,8,15-17,21-22,24-27H2,1H3,(H,44,46)(H,47,51)/t33-,38-/m0/s1.

What are the key properties of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 821.96 g/mol, XLogP of 6.58, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2S)-2-(2-ethylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).