4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H48ClN7O6S — CID 165136360

About 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165136360) has the molecular formula C44H48ClN7O6S and a molecular weight of 838.43 g/mol. Its IUPAC name is 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165136360
• Molecular Formula: C44H48ClN7O6S
• Molecular Weight: 838.43 g/mol
• Exact Mass: 837.31
• IUPAC Name: 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1=CC[C@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(N=O)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)[C@@H](c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H48ClN7O6S/c1-29-2-3-33(39(22-29)31-4-6-34(45)7-5-31)28-51-16-18-52(19-17-51)35-8-10-38(42(24-35)58-36-23-32-12-15-46-43(32)48-27-36)44(53)50-59(55,56)37-9-11-40(41(25-37)49-54)47-26-30-13-20-57-21-14-30/h2,4-12,15,23-25,27,30,33,39,47H,3,13-14,16-22,26,28H2,1H3,(H,46,48)(H,50,53)/t33-,39-/m1/s1
• InChIKey: CIJLFGUJZFHOCG-UOSBZTQKSA-N
• XLogP: 8.63
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.43
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165136360) is 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1=CC[C@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(N=O)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)[C@@H](c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is CIJLFGUJZFHOCG-UOSBZTQKSA-N. The full InChI is InChI=1S/C44H48ClN7O6S/c1-29-2-3-33(39(22-29)31-4-6-34(45)7-5-31)28-51-16-18-52(19-17-51)35-8-10-38(42(24-35)58-36-23-32-12-15-46-43(32)48-27-36)44(53)50-59(55,56)37-9-11-40(41(25-37)49-54)47-26-30-13-20-57-21-14-30/h2,4-12,15,23-25,27,30,33,39,47H,3,13-14,16-22,26,28H2,1H3,(H,46,48)(H,50,53)/t33-,39-/m1/s1.

What are the key properties of 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 838.43 g/mol, XLogP of 8.63, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S,6S)-6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]methyl]piperazin-1-yl]-N-[3-nitroso-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165136360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).