N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H48N8O9S — CID 175628778

About N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175628778) has the molecular formula C44H48N8O9S and a molecular weight of 864.98 g/mol. Its IUPAC name is N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175628778
• Molecular Formula: C44H48N8O9S
• Molecular Weight: 864.98 g/mol
• Exact Mass: 864.33
• IUPAC Name: N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCC3(CC2)COC3)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c3cccc4[N+](=O)[O-])CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C44H48N8O9S/c53-43(48-62(58,59)33-9-11-37(40(24-33)52(56)57)46-25-29-12-15-44(16-13-29)27-60-28-44)36-10-8-31(23-41(36)61-32-22-30-14-17-45-42(30)47-26-32)49-18-20-50(21-19-49)38-6-2-1-4-35-34(38)5-3-7-39(35)51(54)55/h3,5,7-11,14,17,22-24,26,29,38,46H,1-2,4,6,12-13,15-16,18-21,25,27-28H2,(H,45,47)(H,48,53)/t38-/m1/s1
• InChIKey: LUZOMLFIKHBVQN-KXQOOQHDSA-N
• XLogP: 7.50
• TPSA: 215.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.98
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175628778) is N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCC3(CC2)COC3)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c3cccc4[N+](=O)[O-])CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is LUZOMLFIKHBVQN-KXQOOQHDSA-N. The full InChI is InChI=1S/C44H48N8O9S/c53-43(48-62(58,59)33-9-11-37(40(24-33)52(56)57)46-25-29-12-15-44(16-13-29)27-60-28-44)36-10-8-31(23-41(36)61-32-22-30-14-17-45-42(30)47-26-32)49-18-20-50(21-19-49)38-6-2-1-4-35-34(38)5-3-7-39(35)51(54)55/h3,5,7-11,14,17,22-24,26,29,38,46H,1-2,4,6,12-13,15-16,18-21,25,27-28H2,(H,45,47)(H,48,53)/t38-/m1/s1.

What are the key properties of N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 864.98 g/mol, XLogP of 7.50, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-4-[4-[(5R)-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175628778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).