4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H53ClN8O9S2 — CID 146492373

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146492373) has the molecular formula C47H53ClN8O9S2 and a molecular weight of 973.57 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146492373
• Molecular Formula: C47H53ClN8O9S2
• Molecular Weight: 973.57 g/mol
• Exact Mass: 972.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CCN=S4(=O)CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C47H53ClN8O9S2/c1-47(2)12-9-33(40(27-47)31-3-5-34(48)6-4-31)29-54-15-17-55(18-16-54)36-7-8-39(42(24-36)65-37-23-32-10-13-49-45(32)50-28-37)46(57)53-67(61,62)38-25-41(56(58)59)44-43(26-38)64-30-35(52-44)11-14-51-66(60)21-19-63-20-22-66/h3-8,10,13,23-26,28,35,52H,9,11-12,14-22,27,29-30H2,1-2H3,(H,49,50)(H,53,57)/t35-/m1/s1
• InChIKey: OYGUHARDMGUCPB-PGUFJCEWSA-N
• XLogP: 7.88
• TPSA: 210.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.57
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146492373) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CCN=S4(=O)CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is OYGUHARDMGUCPB-PGUFJCEWSA-N. The full InChI is InChI=1S/C47H53ClN8O9S2/c1-47(2)12-9-33(40(27-47)31-3-5-34(48)6-4-31)29-54-15-17-55(18-16-54)36-7-8-39(42(24-36)65-37-23-32-10-13-49-45(32)50-28-37)46(57)53-67(61,62)38-25-41(56(58)59)44-43(26-38)64-30-35(52-44)11-14-51-66(60)21-19-63-20-22-66/h3-8,10,13,23-26,28,35,52H,9,11-12,14-22,27,29-30H2,1-2H3,(H,49,50)(H,53,57)/t35-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 973.57 g/mol, XLogP of 7.88, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[(4-oxo-1,4-oxathian-4-ylidene)amino]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146492373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).