4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H56N8O9S2 — CID 168760019

About 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168760019) has the molecular formula C48H56N8O9S2 and a molecular weight of 953.16 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168760019
• Molecular Formula: C48H56N8O9S2
• Molecular Weight: 953.16 g/mol
• Exact Mass: 952.36
• IUPAC Name: 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(O)CCC(CNc2ncc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCS(=O)(=O)C[C@@H]4c4ccccc4C4CC4)C5)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C48H56N8O9S2/c1-47(58)13-10-31(11-14-47)27-50-45-41(56(59)60)24-37(29-52-45)67(63,64)53-46(57)40-9-8-34(23-43(40)65-36-22-33-12-17-49-44(33)51-28-36)54-18-15-48(16-19-54)25-35(26-48)55-20-21-66(61,62)30-42(55)39-5-3-2-4-38(39)32-6-7-32/h2-5,8-9,12,17,22-24,28-29,31-32,35,42,58H,6-7,10-11,13-16,18-21,25-27,30H2,1H3,(H,49,51)(H,50,52)(H,53,57)/t31?,42-,47?/m1/s1
• InChIKey: KAFUMSHYWXQNIG-AQJUGZIQSA-N
• XLogP: 7.23
• TPSA: 230.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.16
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168760019) is 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(O)CCC(CNc2ncc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCS(=O)(=O)C[C@@H]4c4ccccc4C4CC4)C5)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KAFUMSHYWXQNIG-AQJUGZIQSA-N. The full InChI is InChI=1S/C48H56N8O9S2/c1-47(58)13-10-31(11-14-47)27-50-45-41(56(59)60)24-37(29-52-45)67(63,64)53-46(57)40-9-8-34(23-43(40)65-36-22-33-12-17-49-44(33)51-28-36)54-18-15-48(16-19-54)25-35(26-48)55-20-21-66(61,62)30-42(55)39-5-3-2-4-38(39)32-6-7-32/h2-5,8-9,12,17,22-24,28-29,31-32,35,42,58H,6-7,10-11,13-16,18-21,25-27,30H2,1H3,(H,49,51)(H,50,52)(H,53,57)/t31?,42-,47?/m1/s1.

What are the key properties of 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 953.16 g/mol, XLogP of 7.23, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S)-3-(2-cyclopropylphenyl)-1,1-dioxo-1,4-thiazinan-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168760019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).