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

C50H58ClN9O8S — CID 146472337

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[4-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472337) has the molecular formula C50H58ClN9O8S and a molecular weight of 980.59 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-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472337
• Molecular Formula: C50H58ClN9O8S
• Molecular Weight: 980.59 g/mol
• Exact Mass: 979.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[4-(oxetan-3-yl)piperazin-1-yl]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](CCN4CCN(C6COC6)CC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C50H58ClN9O8S/c1-50(2)12-9-35(43(27-50)33-3-5-36(51)6-4-33)29-57-17-21-58(22-18-57)38-7-8-42(45(24-38)68-40-23-34-10-13-52-48(34)53-28-40)49(61)55-69(64,65)41-25-44(60(62)63)47-46(26-41)67-30-37(54-47)11-14-56-15-19-59(20-16-56)39-31-66-32-39/h3-8,10,13,23-26,28,37,39,54H,9,11-12,14-22,27,29-32H2,1-2H3,(H,52,53)(H,55,61)/t37-/m1/s1
• InChIKey: KIVHHZBVAYCDGK-DIPNUNPCSA-N
• XLogP: 7.40
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.59
LogP ≤ 5	7.40
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-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472337) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3R)-5-nitro-3-[2-[4-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]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](CCN4CCN(C6COC6)CC4)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-(oxetan-3-yl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is KIVHHZBVAYCDGK-DIPNUNPCSA-N. The full InChI is InChI=1S/C50H58ClN9O8S/c1-50(2)12-9-35(43(27-50)33-3-5-36(51)6-4-33)29-57-17-21-58(22-18-57)38-7-8-42(45(24-38)68-40-23-34-10-13-52-48(34)53-28-40)49(61)55-69(64,65)41-25-44(60(62)63)47-46(26-41)67-30-37(54-47)11-14-56-15-19-59(20-16-56)39-31-66-32-39/h3-8,10,13,23-26,28,37,39,54H,9,11-12,14-22,27,29-32H2,1-2H3,(H,52,53)(H,55,61)/t37-/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-(oxetan-3-yl)piperazin-1-yl]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-(oxetan-3-yl)piperazin-1-yl]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 980.59 g/mol, XLogP of 7.40, 14 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-(oxetan-3-yl)piperazin-1-yl]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 146472337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).