4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H50N8O8S — CID 165172347

About 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165172347) has the molecular formula C44H50N8O8S and a molecular weight of 851.00 g/mol. Its IUPAC name is 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165172347
• Molecular Formula: C44H50N8O8S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.35
• IUPAC Name: 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)C(=O)N1Cc2ccccc2C[C@@H]1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1
• InChI: InChI=1S/C44H50N8O8S/c1-29(2)44(54)51-27-33-6-4-3-5-31(33)21-35(51)28-49-15-17-50(18-16-49)34-7-9-38(41(23-34)60-36-22-32-11-14-45-42(32)47-26-36)43(53)48-61(57,58)37-8-10-39(40(24-37)52(55)56)46-25-30-12-19-59-20-13-30/h3-11,14,22-24,26,29-30,35,46H,12-13,15-21,25,27-28H2,1-2H3,(H,45,47)(H,48,53)/t35-/m1/s1
• InChIKey: YLLORTHUNJCPMK-PGUFJCEWSA-N
• XLogP: 5.95
• TPSA: 192.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	5.95
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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165172347) is 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)C(=O)N1Cc2ccccc2C[C@@H]1CN1CCN(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-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YLLORTHUNJCPMK-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H50N8O8S/c1-29(2)44(54)51-27-33-6-4-3-5-31(33)21-35(51)28-49-15-17-50(18-16-49)34-7-9-38(41(23-34)60-36-22-32-11-14-45-42(32)47-26-36)43(53)48-61(57,58)37-8-10-39(40(24-37)52(55)56)46-25-30-12-19-59-20-13-30/h3-11,14,22-24,26,29-30,35,46H,12-13,15-21,25,27-28H2,1-2H3,(H,45,47)(H,48,53)/t35-/m1/s1.

What are the key properties of 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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 851.00 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-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 165172347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).