4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H49ClN8O7S — CID 175628858

About 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175628858) has the molecular formula C44H49ClN8O7S and a molecular weight of 869.44 g/mol. Its IUPAC name is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175628858
• Molecular Formula: C44H49ClN8O7S
• Molecular Weight: 869.44 g/mol
• Exact Mass: 868.31
• IUPAC Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCN(C3COC3)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C44H49ClN8O7S/c45-38-6-3-5-36-35(38)4-1-2-7-40(36)52-20-18-51(19-21-52)31-8-10-37(42(23-31)60-33-22-30-12-15-46-43(30)48-26-33)44(54)49-61(57,58)34-9-11-39(41(24-34)53(55)56)47-25-29-13-16-50(17-14-29)32-27-59-28-32/h3,5-6,8-12,15,22-24,26,29,32,40,47H,1-2,4,7,13-14,16-21,25,27-28H2,(H,46,48)(H,49,54)/t40-/m1/s1
• InChIKey: ZIIHEXJCYFWNNQ-RRHRGVEJSA-N
• XLogP: 7.15
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.44
LogP ≤ 5	7.15
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 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175628858) is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCN(C3COC3)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ZIIHEXJCYFWNNQ-RRHRGVEJSA-N. The full InChI is InChI=1S/C44H49ClN8O7S/c45-38-6-3-5-36-35(38)4-1-2-7-40(36)52-20-18-51(19-21-52)31-8-10-37(42(23-31)60-33-22-30-12-15-46-43(30)48-26-33)44(54)49-61(57,58)34-9-11-39(41(24-34)53(55)56)47-25-29-13-16-50(17-14-29)32-27-59-28-32/h3,5-6,8-12,15,22-24,26,29,32,40,47H,1-2,4,7,13-14,16-21,25,27-28H2,(H,46,48)(H,49,54)/t40-/m1/s1.

What are the key properties of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 869.44 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175628858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).