4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H58ClN7O6S — CID 170418167

About 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170418167) has the molecular formula C48H58ClN7O6S and a molecular weight of 896.55 g/mol. Its IUPAC name is 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170418167
• Molecular Formula: C48H58ClN7O6S
• Molecular Weight: 896.55 g/mol
• Exact Mass: 895.39
• IUPAC Name: 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC6(CCCCC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(Cl)(C2)C3)C1
• InChI: InChI=1S/C48H58ClN7O6S/c1-45(2)14-10-34(39(25-45)47-29-48(49,30-47)31-47)28-54-16-18-55(19-17-54)35-6-8-38(42(21-35)62-36-20-33-11-15-50-43(33)52-27-36)44(57)53-63(60,61)37-7-9-40(41(22-37)56(58)59)51-26-32-23-46(24-32)12-4-3-5-13-46/h6-9,11,15,20-22,27,32,51H,3-5,10,12-14,16-19,23-26,28-31H2,1-2H3,(H,50,52)(H,53,57)
• InChIKey: UFFXFYPSYPVIJH-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.55
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170418167) is 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC6(CCCCC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(C23CC(Cl)(C2)C3)C1.

What is the InChIKey of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is UFFXFYPSYPVIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN7O6S/c1-45(2)14-10-34(39(25-45)47-29-48(49,30-47)31-47)28-54-16-18-55(19-17-54)35-6-8-38(42(21-35)62-36-20-33-11-15-50-43(33)52-27-36)44(57)53-63(60,61)37-7-9-40(41(22-37)56(58)59)51-26-32-23-46(24-32)12-4-3-5-13-46/h6-9,11,15,20-22,27,32,51H,3-5,10,12-14,16-19,23-26,28-31H2,1-2H3,(H,50,52)(H,53,57).

What are the key properties of 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 896.55 g/mol, XLogP of 9.94, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3-chloro-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(spiro[3.5]nonan-2-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170418167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).