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

C99H102Cl2N14O14S2 — CID 160804202

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

N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 160804202) has the molecular formula C99H102Cl2N14O14S2 and a molecular weight of 1847.03 g/mol. Its IUPAC name is N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 160804202
• Molecular Formula: C99H102Cl2N14O14S2
• Molecular Weight: 1847.03 g/mol
• Exact Mass: 1844.65
• IUPAC Name: N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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](Cc4ccccc4C#N)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.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/C50H48ClN7O7S.C49H54ClN7O7S/c1-50(2)15-13-37(44(27-50)33-7-9-38(51)10-8-33)30-56-17-19-57(20-18-56)39-11-12-42(47(24-39)65-40-23-35-14-16-53-48(35)54-29-40)49(59)55-66(62,63)41-25-45(58(60)61)43-22-32(31-64-46(43)26-41)21-34-5-3-4-6-36(34)28-52;1-49(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/h3-12,14,16,23-26,29,32H,13,15,17-22,27,30-31H2,1-2H3,(H,53,54)(H,55,59);4-7,9-10,12,14,21-24,26,31-32,37H,3,8,11,13,15-20,25,27-30H2,1-2H3,(H,51,52)(H,53,58)/t32-;31-,32+,37+/m10/s1
• InChIKey: SDLZPDRQQVIUAC-BCNPRBKXSA-N
• XLogP: 18.34
• TPSA: 347.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.03
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 160804202) is N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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](Cc4ccccc4C#N)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.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-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is SDLZPDRQQVIUAC-BCNPRBKXSA-N. The full InChI is InChI=1S/C50H48ClN7O7S.C49H54ClN7O7S/c1-50(2)15-13-37(44(27-50)33-7-9-38(51)10-8-33)30-56-17-19-57(20-18-56)39-11-12-42(47(24-39)65-40-23-35-14-16-53-48(35)54-29-40)49(59)55-66(62,63)41-25-45(58(60)61)43-22-32(31-64-46(43)26-41)21-34-5-3-4-6-36(34)28-52;1-49(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/h3-12,14,16,23-26,29,32H,13,15,17-22,27,30-31H2,1-2H3,(H,53,54)(H,55,59);4-7,9-10,12,14,21-24,26,31-32,37H,3,8,11,13,15-20,25,27-30H2,1-2H3,(H,51,52)(H,53,58)/t32-;31-,32+,37+/m10/s1.

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

N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1847.03 g/mol, XLogP of 18.34, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-3-[[(1R,4S)-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;4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-[(2-cyanophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 160804202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).