4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol

C44H50ClN7O5S — CID 142284224

About 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol (PubChem CID 142284224) has the molecular formula C44H50ClN7O5S and a molecular weight of 824.45 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol
• PubChem CID: 142284224
• Molecular Formula: C44H50ClN7O5S
• Molecular Weight: 824.45 g/mol
• Exact Mass: 823.33
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol
• SMILES: NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.O=[N+]([O-])c1cc(S)cn1CC1CCOCC1
• InChI: InChI=1S/C34H36ClN5O2.C10H14N2O3S/c35-26-4-2-23(3-5-26)30-20-34(10-1-11-34)12-8-25(30)22-39-14-16-40(17-15-39)27-6-7-29(32(36)41)31(19-27)42-28-18-24-9-13-37-33(24)38-21-28;13-12(14)10-5-9(16)7-11(10)6-8-1-3-15-4-2-8/h2-7,9,13,18-19,21H,1,8,10-12,14-17,20,22H2,(H2,36,41)(H,37,38);5,7-8,16H,1-4,6H2
• InChIKey: OXVQKPKKNNYLOM-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 144.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.45
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol (CID 142284224) is 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol is NC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1.O=[N+]([O-])c1cc(S)cn1CC1CCOCC1.

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol?

The InChIKey is OXVQKPKKNNYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O2.C10H14N2O3S/c35-26-4-2-23(3-5-26)30-20-34(10-1-11-34)12-8-25(30)22-39-14-16-40(17-15-39)27-6-7-29(32(36)41)31(19-27)42-28-18-24-9-13-37-33(24)38-21-28;13-12(14)10-5-9(16)7-11(10)6-8-1-3-15-4-2-8/h2-7,9,13,18-19,21H,1,8,10-12,14-17,20,22H2,(H2,36,41)(H,37,38);5,7-8,16H,1-4,6H2.

What are the key properties of 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol?

4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol has a molecular weight of 824.45 g/mol, XLogP of 9.15, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;5-nitro-1-(oxan-4-ylmethyl)pyrrole-3-thiol is sourced from PubChem (CID 142284224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).