4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide

C49H56ClN9O7S — CID 146404273

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide (PubChem CID 146404273) has the molecular formula C49H56ClN9O7S and a molecular weight of 950.56 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide
• PubChem CID: 146404273
• Molecular Formula: C49H56ClN9O7S
• Molecular Weight: 950.56 g/mol
• Exact Mass: 949.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide
• SMILES: C[C@@H]1CN(c2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H](CN2CCOCC2)C3)c2cc3cc[nH]c3nc2O1
• InChI: InChI=1S/C49H56ClN9O7S/c1-31-28-58(44-24-33-11-13-51-46(33)53-48(44)66-31)42-25-38(57-16-14-55(15-17-57)29-34-10-12-49(2,3)27-41(34)32-4-6-36(50)7-5-32)8-9-40(42)47(60)54-67(63,64)39-23-35-22-37(30-56-18-20-65-21-19-56)52-45(35)43(26-39)59(61)62/h4-9,11,13,23-26,31,37,52H,10,12,14-22,27-30H2,1-3H3,(H,51,53)(H,54,60)/t31-,37-/m1/s1
• InChIKey: DFSNJOCZPVFDCQ-PRDAIKMNSA-N
• XLogP: 7.62
• TPSA: 178.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.56
LogP ≤ 5	7.62
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-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide (CID 146404273) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide is C[C@@H]1CN(c2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H](CN2CCOCC2)C3)c2cc3cc[nH]c3nc2O1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide?

The InChIKey is DFSNJOCZPVFDCQ-PRDAIKMNSA-N. The full InChI is InChI=1S/C49H56ClN9O7S/c1-31-28-58(44-24-33-11-13-51-46(33)53-48(44)66-31)42-25-38(57-16-14-55(15-17-57)29-34-10-12-49(2,3)27-41(34)32-4-6-36(50)7-5-32)8-9-40(42)47(60)54-67(63,64)39-23-35-22-37(30-56-18-20-65-21-19-56)52-45(35)43(26-39)59(61)62/h4-9,11,13,23-26,31,37,52H,10,12,14-22,27-30H2,1-3H3,(H,51,53)(H,54,60)/t31-,37-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide has a molecular weight of 950.56 g/mol, XLogP of 7.62, 11 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-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[[(2R)-2-(morpholin-4-ylmethyl)-7-nitro-2,3-dihydro-1H-indol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 146404273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).