4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride

C49H58Cl2N8O9S — CID 166784222

About 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride

4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride (PubChem CID 166784222) has the molecular formula C49H58Cl2N8O9S and a molecular weight of 1006.02 g/mol. Its IUPAC name is 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride
• PubChem CID: 166784222
• Molecular Formula: C49H58Cl2N8O9S
• Molecular Weight: 1006.02 g/mol
• Exact Mass: 1004.34
• IUPAC Name: 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride
• SMILES: C[C@@H]1CN(c2cc(N3CCN(CCC4CCC(C)(C)CC4c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H]([C@H]2COCCO2)CO3)c2cc3cc[nH]c3nc2O1.Cl
• InChI: InChI=1S/C49H57ClN8O9S.ClH/c1-30-27-57(42-22-33-11-14-51-46(33)53-48(42)67-30)40-23-35(56-18-16-55(17-19-56)15-12-32-10-13-49(2,3)26-38(32)31-4-6-34(50)7-5-31)8-9-37(40)47(59)54-68(62,63)36-24-41(58(60)61)45-43(25-36)66-28-39(52-45)44-29-64-20-21-65-44;/h4-9,11,14,22-25,30,32,38-39,44,52H,10,12-13,15-21,26-29H2,1-3H3,(H,51,53)(H,54,59);1H/t30-,32?,38?,39-,44-;/m1./s1
• InChIKey: KUPFMYXYIULBKR-ZIPDGHHHSA-N
• XLogP: 8.29
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.02
LogP ≤ 5	8.29
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-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride?

The IUPAC name of 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride (CID 166784222) is 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride.

What is the SMILES notation for 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride?

The canonical SMILES for 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride is C[C@@H]1CN(c2cc(N3CCN(CCC4CCC(C)(C)CC4c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H]([C@H]2COCCO2)CO3)c2cc3cc[nH]c3nc2O1.Cl.

What is the InChIKey of 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride?

The InChIKey is KUPFMYXYIULBKR-ZIPDGHHHSA-N. The full InChI is InChI=1S/C49H57ClN8O9S.ClH/c1-30-27-57(42-22-33-11-14-51-46(33)53-48(42)67-30)40-23-35(56-18-16-55(17-19-56)15-12-32-10-13-49(2,3)26-38(32)31-4-6-34(50)7-5-31)8-9-37(40)47(59)54-68(62,63)36-24-41(58(60)61)45-43(25-36)66-28-39(52-45)44-29-64-20-21-65-44;/h4-9,11,14,22-25,30,32,38-39,44,52H,10,12-13,15-21,26-29H2,1-3H3,(H,51,53)(H,54,59);1H/t30-,32?,38?,39-,44-;/m1./s1.

What are the key properties of 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride?

4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride has a molecular weight of 1006.02 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-(4-chlorophenyl)-4,4-dimethylcyclohexyl]ethyl]piperazin-1-yl]-N-[[(3R)-3-[(2S)-1,4-dioxan-2-yl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]benzamide;hydrochloride is sourced from PubChem (CID 166784222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).