N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H54ClN7O7S — CID 159490248

About N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159490248) has the molecular formula C49H54ClN7O7S and a molecular weight of 920.53 g/mol. Its IUPAC name is N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159490248
• Molecular Formula: C49H54ClN7O7S
• Molecular Weight: 920.53 g/mol
• Exact Mass: 919.35
• IUPAC Name: N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@@H](CN4C[C@@H]6CC[C@H]4C6)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H54ClN7O7S/c1-49(2)13-11-35(43(25-49)33-4-6-36(50)7-5-33)29-54-15-17-55(18-16-54)38-9-10-41(46(22-38)64-39-21-34-12-14-51-47(34)52-26-39)48(58)53-65(61,62)40-23-44(57(59)60)42-20-32(30-63-45(42)24-40)28-56-27-31-3-8-37(56)19-31/h4-7,9-10,12,14,21-24,26,31-32,37H,3,8,11,13,15-20,25,27-30H2,1-2H3,(H,51,52)(H,53,58)/t31-,32+,37+/m1/s1
• InChIKey: DROMKICXDNSNLV-PRMRKMRISA-N
• XLogP: 8.86
• TPSA: 163.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.53
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
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 N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159490248) is N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)C[C@@H](CN4C[C@@H]6CC[C@H]4C6)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DROMKICXDNSNLV-PRMRKMRISA-N. The full InChI is InChI=1S/C49H54ClN7O7S/c1-49(2)13-11-35(43(25-49)33-4-6-36(50)7-5-33)29-54-15-17-55(18-16-54)38-9-10-41(46(22-38)64-39-21-34-12-14-51-47(34)52-26-39)48(58)53-65(61,62)40-23-44(57(59)60)42-20-32(30-63-45(42)24-40)28-56-27-31-3-8-37(56)19-31/h4-7,9-10,12,14,21-24,26,31-32,37H,3,8,11,13,15-20,25,27-30H2,1-2H3,(H,51,52)(H,53,58)/t31-,32+,37+/m1/s1.

What are the key properties of N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 920.53 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159490248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).