4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C43H46N6O8S — CID 155600928

About 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600928) has the molecular formula C43H46N6O8S and a molecular weight of 806.94 g/mol. Its IUPAC name is 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155600928
• Molecular Formula: C43H46N6O8S
• Molecular Weight: 806.94 g/mol
• Exact Mass: 806.31
• IUPAC Name: 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COc1ccccc1C1CCCN1C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
• InChI: InChI=1S/C43H46N6O8S/c1-55-40-7-3-2-5-35(40)38-6-4-20-48(38)32-11-8-29(9-12-32)30-10-14-36(41(24-30)57-33-23-31-16-19-44-42(31)46-27-33)43(50)47-58(53,54)34-13-15-37(39(25-34)49(51)52)45-26-28-17-21-56-22-18-28/h2-3,5,7-8,10,13-16,19,23-25,27-28,32,38,45H,4,6,9,11-12,17-18,20-22,26H2,1H3,(H,44,46)(H,47,50)
• InChIKey: UXXXQSYUDOTCFG-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 178.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600928) is 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COc1ccccc1C1CCCN1C1CC=C(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1.

What is the InChIKey of 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is UXXXQSYUDOTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O8S/c1-55-40-7-3-2-5-35(40)38-6-4-20-48(38)32-11-8-29(9-12-32)30-10-14-36(41(24-30)57-33-23-31-16-19-44-42(31)46-27-33)43(50)47-58(53,54)34-13-15-37(39(25-34)49(51)52)45-26-28-17-21-56-22-18-28/h2-3,5,7-8,10,13-16,19,23-25,27-28,32,38,45H,4,6,9,11-12,17-18,20-22,26H2,1H3,(H,44,46)(H,47,50).

What are the key properties of 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 806.94 g/mol, XLogP of 8.00, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]cyclohexen-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).