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

C96H105Cl2N15O16S2 — CID 159871308

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159871308) has the molecular formula C96H105Cl2N15O16S2 and a molecular weight of 1860.02 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159871308
• Molecular Formula: C96H105Cl2N15O16S2
• Molecular Weight: 1860.02 g/mol
• Exact Mass: 1857.67
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-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](C(=O)N4CCCCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.CN1CCN(C(=O)[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1
• InChI: InChI=1S/C48H53ClN8O8S.C48H52ClN7O8S/c1-48(2)12-10-33(41(27-48)31-4-6-35(49)7-5-31)29-54-16-20-55(21-17-54)36-8-9-39(44(24-36)65-37-22-32-11-13-50-45(32)51-28-37)46(58)52-66(62,63)38-25-42(57(60)61)40-23-34(30-64-43(40)26-38)47(59)56-18-14-53(3)15-19-56;1-48(2)14-12-33(41(27-48)31-6-8-35(49)9-7-31)29-53-18-20-54(21-19-53)36-10-11-39(44(24-36)64-37-22-32-13-15-50-45(32)51-28-37)46(57)52-65(61,62)38-25-42(56(59)60)40-23-34(30-63-43(40)26-38)47(58)55-16-4-3-5-17-55/h4-9,11,13,22,24-26,28,34H,10,12,14-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,58);6-11,13,15,22,24-26,28,34H,3-5,12,14,16-21,23,27,29-30H2,1-2H3,(H,50,51)(H,52,57)/t2*34-/m11/s1
• InChIKey: NSJOCVJNWULZOK-DAHKZBAYSA-N
• XLogP: 15.53
• TPSA: 363.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.02
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159871308) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-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](C(=O)N4CCCCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.CN1CCN(C(=O)[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3C2)CC1.

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

The InChIKey is NSJOCVJNWULZOK-DAHKZBAYSA-N. The full InChI is InChI=1S/C48H53ClN8O8S.C48H52ClN7O8S/c1-48(2)12-10-33(41(27-48)31-4-6-35(49)7-5-31)29-54-16-20-55(21-17-54)36-8-9-39(44(24-36)65-37-22-32-11-13-50-45(32)51-28-37)46(58)52-66(62,63)38-25-42(57(60)61)40-23-34(30-64-43(40)26-38)47(59)56-18-14-53(3)15-19-56;1-48(2)14-12-33(41(27-48)31-6-8-35(49)9-7-31)29-53-18-20-54(21-19-53)36-10-11-39(44(24-36)64-37-22-32-13-15-50-45(32)51-28-37)46(57)52-65(61,62)38-25-42(56(59)60)40-23-34(30-63-43(40)26-38)47(58)55-16-4-3-5-17-55/h4-9,11,13,22,24-26,28,34H,10,12,14-21,23,27,29-30H2,1-3H3,(H,50,51)(H,52,58);6-11,13,15,22,24-26,28,34H,3-5,12,14,16-21,23,27,29-30H2,1-2H3,(H,50,51)(H,52,57)/t2*34-/m11/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1860.02 g/mol, XLogP of 15.53, 22 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-3-(4-methylpiperazine-1-carbonyl)-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-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)-5-nitro-3-(piperidine-1-carbonyl)-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159871308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).