N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate

C100H112Cl2N14O17S2 — CID 157238880

About N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate

N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 157238880) has the molecular formula C100H112Cl2N14O17S2 and a molecular weight of 1917.12 g/mol. Its IUPAC name is N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 157238880
• Molecular Formula: C100H112Cl2N14O17S2
• Molecular Weight: 1917.12 g/mol
• Exact Mass: 1914.71
• IUPAC Name: N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCC(C[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.COC(=O)N1CCC(C[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/C50H56ClN7O9S.C50H56ClN7O8S/c1-50(2)14-10-36(43(28-50)34-4-6-37(51)7-5-34)30-55-18-20-56(21-19-55)38-8-9-41(46(25-38)67-39-24-35-11-15-52-47(35)53-29-39)48(59)54-68(63,64)40-26-44(58(61)62)42-23-33(31-66-45(42)27-40)22-32-12-16-57(17-13-32)49(60)65-3;1-32(59)56-16-12-33(13-17-56)22-34-23-43-45(58(61)62)26-41(27-46(43)65-31-34)67(63,64)54-49(60)42-9-8-39(25-47(42)66-40-24-36-11-15-52-48(36)53-29-40)57-20-18-55(19-21-57)30-37-10-14-50(2,3)28-44(37)35-4-6-38(51)7-5-35/h4-9,11,15,24-27,29,32-33H,10,12-14,16-23,28,30-31H2,1-3H3,(H,52,53)(H,54,59);4-9,11,15,24-27,29,33-34H,10,12-14,16-23,28,30-31H2,1-3H3,(H,52,53)(H,54,60)/t33-;34-/m11/s1
• InChIKey: AUYVZLRHOCIJFH-JJFHTIDASA-N
• XLogP: 18.26
• TPSA: 369.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.12
LogP ≤ 5	18.26
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 N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate (CID 157238880) is N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate is CC(=O)N1CCC(C[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.COC(=O)N1CCC(C[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 N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate?

The InChIKey is AUYVZLRHOCIJFH-JJFHTIDASA-N. The full InChI is InChI=1S/C50H56ClN7O9S.C50H56ClN7O8S/c1-50(2)14-10-36(43(28-50)34-4-6-37(51)7-5-34)30-55-18-20-56(21-19-55)38-8-9-41(46(25-38)67-39-24-35-11-15-52-47(35)53-29-39)48(59)54-68(63,64)40-26-44(58(61)62)42-23-33(31-66-45(42)27-40)22-32-12-16-57(17-13-32)49(60)65-3;1-32(59)56-16-12-33(13-17-56)22-34-23-43-45(58(61)62)26-41(27-46(43)65-31-34)67(63,64)54-49(60)42-9-8-39(25-47(42)66-40-24-36-11-15-52-48(36)53-29-40)57-20-18-55(19-21-57)30-37-10-14-50(2,3)28-44(37)35-4-6-38(51)7-5-35/h4-9,11,15,24-27,29,32-33H,10,12-14,16-23,28,30-31H2,1-3H3,(H,52,53)(H,54,59);4-9,11,15,24-27,29,33-34H,10,12-14,16-23,28,30-31H2,1-3H3,(H,52,53)(H,54,60)/t33-;34-/m11/s1.

What are the key properties of N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate?

N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1917.12 g/mol, XLogP of 18.26, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-3-[(1-acetylpiperidin-4-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;methyl 4-[[(3R)-7-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-chromen-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 157238880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).