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

C48H54N6O7S — CID 155600753

About 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600753) has the molecular formula C48H54N6O7S and a molecular weight of 859.06 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600753
• Molecular Formula: C48H54N6O7S
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.38
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COCC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5ccccc5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C48H54N6O7S/c1-60-30-32-10-8-31(9-11-32)28-50-43-21-19-39(27-45(43)54(56)57)62(58,59)52-48(55)42-20-16-35(26-46(42)61-38-25-36-22-23-49-47(36)51-29-38)33-14-17-37(18-15-33)53-24-4-7-44(53)41-6-3-2-5-40(41)34-12-13-34/h2-3,5-6,14,16,19-23,25-27,29,31-32,34,37,44,50H,4,7-13,15,17-18,24,28,30H2,1H3,(H,49,51)(H,52,55)
• InChIKey: XYRILMLALWDUCV-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600753) is 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COCC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(C4=CCC(N5CCCC5c5ccccc5C5CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is XYRILMLALWDUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O7S/c1-60-30-32-10-8-31(9-11-32)28-50-43-21-19-39(27-45(43)54(56)57)62(58,59)52-48(55)42-20-16-35(26-46(42)61-38-25-36-22-23-49-47(36)51-29-38)33-14-17-37(18-15-33)53-24-4-7-44(53)41-6-3-2-5-40(41)34-12-13-34/h2-3,5-6,14,16,19-23,25-27,29,31-32,34,37,44,50H,4,7-13,15,17-18,24,28,30H2,1H3,(H,49,51)(H,52,55).

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[4-[[4-(methoxymethyl)cyclohexyl]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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 859.06 g/mol, XLogP of 9.90, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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-(methoxymethyl)cyclohexyl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).