4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H54N8O8S — CID 155600944

About 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600944) has the molecular formula C48H54N8O8S and a molecular weight of 903.07 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600944
• Molecular Formula: C48H54N8O8S
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.38
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(C)CC(=O)N1CCOC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5ccccc5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C48H54N8O8S/c1-53(2)30-46(57)54-22-23-63-37(29-54)28-50-42-18-16-38(26-44(42)56(59)60)65(61,62)52-48(58)41-17-13-33(25-45(41)64-36-24-34-19-20-49-47(34)51-27-36)31-11-14-35(15-12-31)55-21-5-8-43(55)40-7-4-3-6-39(40)32-9-10-32/h3-4,6-7,11,13,16-20,24-27,32,35,37,43,50H,5,8-10,12,14-15,21-23,28-30H2,1-2H3,(H,49,51)(H,52,58)
• InChIKey: CHJRVUUHHNKMFO-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 192.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600944) is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(C)CC(=O)N1CCOC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5ccccc5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

What is the InChIKey of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CHJRVUUHHNKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N8O8S/c1-53(2)30-46(57)54-22-23-63-37(29-54)28-50-42-18-16-38(26-44(42)56(59)60)65(61,62)52-48(58)41-17-13-33(25-45(41)64-36-24-34-19-20-49-47(34)51-27-36)31-11-14-35(15-12-31)55-21-5-8-43(55)40-7-4-3-6-39(40)32-9-10-32/h3-4,6-7,11,13,16-20,24-27,32,35,37,43,50H,5,8-10,12,14-15,21-23,28-30H2,1-2H3,(H,49,51)(H,52,58).

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 903.07 g/mol, XLogP of 7.23, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-[2-(dimethylamino)acetyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).