4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C49H54ClN9O7S — CID 146663532

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 146663532) has the molecular formula C49H54ClN9O7S and a molecular weight of 948.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 146663532
• Molecular Formula: C49H54ClN9O7S
• Molecular Weight: 948.55 g/mol
• Exact Mass: 947.36
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4C[C@H](C#N)COc5nc6[nH]ccc6cc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H54ClN9O7S/c1-49(2)15-11-36(41(26-49)34-3-5-37(50)6-4-34)30-56-17-19-57(20-18-56)38-7-9-40(43(24-38)58-29-33(27-51)31-66-48-45(58)23-35-12-16-52-46(35)54-48)47(60)55-67(63,64)39-8-10-42(44(25-39)59(61)62)53-28-32-13-21-65-22-14-32/h3-10,12,16,23-25,32-33,53H,11,13-15,17-22,26,28-31H2,1-2H3,(H,52,54)(H,55,60)/t33-/m0/s1
• InChIKey: VRIABCLQYRYBBM-XIFFEERXSA-N
• XLogP: 8.54
• TPSA: 199.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.55
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 146663532) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4C[C@H](C#N)COc5nc6[nH]ccc6cc54)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]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is VRIABCLQYRYBBM-XIFFEERXSA-N. The full InChI is InChI=1S/C49H54ClN9O7S/c1-49(2)15-11-36(41(26-49)34-3-5-37(50)6-4-34)30-56-17-19-57(20-18-56)38-7-9-40(43(24-38)58-29-33(27-51)31-66-48-45(58)23-35-12-16-52-46(35)54-48)47(60)55-67(63,64)39-8-10-42(44(25-39)59(61)62)53-28-32-13-21-65-22-14-32/h3-10,12,16,23-25,32-33,53H,11,13-15,17-22,26,28-31H2,1-2H3,(H,52,54)(H,55,60)/t33-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 948.55 g/mol, XLogP of 8.54, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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]-2-[(12R)-12-cyano-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 146663532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).