4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H44ClN7O7S — CID 175628571

About 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175628571) has the molecular formula C42H44ClN7O7S and a molecular weight of 826.38 g/mol. Its IUPAC name is 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175628571
• Molecular Formula: C42H44ClN7O7S
• Molecular Weight: 826.38 g/mol
• Exact Mass: 825.27
• IUPAC Name: 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CC3(COC3)C2)c([N+](=O)[O-])c1)c1ccc(N2CCN(C3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C42H44ClN7O7S/c43-35-6-3-5-33-32(35)4-1-2-7-37(33)49-16-14-48(15-17-49)29-8-10-34(39(19-29)57-30-18-28-12-13-44-40(28)46-24-30)41(51)47-58(54,55)31-9-11-36(38(20-31)50(52)53)45-23-27-21-42(22-27)25-56-26-42/h3,5-6,8-13,18-20,24,27,37,45H,1-2,4,7,14-17,21-23,25-26H2,(H,44,46)(H,47,51)
• InChIKey: SZPCQZAKVXQFTE-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.38
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175628571) is 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CC3(COC3)C2)c([N+](=O)[O-])c1)c1ccc(N2CCN(C3CCCCc4c(Cl)cccc43)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SZPCQZAKVXQFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44ClN7O7S/c43-35-6-3-5-33-32(35)4-1-2-7-37(33)49-16-14-48(15-17-49)29-8-10-34(39(19-29)57-30-18-28-12-13-44-40(28)46-24-30)41(51)47-58(54,55)31-9-11-36(38(20-31)50(52)53)45-23-27-21-42(22-27)25-56-26-42/h3,5-6,8-13,18-20,24,27,37,45H,1-2,4,7,14-17,21-23,25-26H2,(H,44,46)(H,47,51).

What are the key properties of 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 826.38 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175628571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).