2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

C41H50ClN9O5S — CID 163921661

About 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile

2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 163921661) has the molecular formula C41H50ClN9O5S and a molecular weight of 816.43 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• PubChem CID: 163921661
• Molecular Formula: C41H50ClN9O5S
• Molecular Weight: 816.43 g/mol
• Exact Mass: 815.33
• IUPAC Name: 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Cc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
• InChI: InChI=1S/C41H50ClN9O5S/c1-25-22-47(17-18-56-32-13-11-29(12-14-32)51-40(57)50(38(54)41(51,3)4)30-10-9-28(21-43)34(42)20-30)23-26(2)49(25)24-31(52)19-27-7-6-8-33-36(27)46(5)45-37(33)48-16-15-35(53)44-39(48)55/h6-10,20,25-26,29,32H,11-19,22-24H2,1-5H3,(H,44,53,55)/t25-,26+,29?,32?
• InChIKey: RAXFYEIBNWAGSS-HXNQGRDJSA-N
• XLogP: 4.79
• TPSA: 147.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.43
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 163921661) is 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Cc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.

What is the InChIKey of 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

The InChIKey is RAXFYEIBNWAGSS-HXNQGRDJSA-N. The full InChI is InChI=1S/C41H50ClN9O5S/c1-25-22-47(17-18-56-32-13-11-29(12-14-32)51-40(57)50(38(54)41(51,3)4)30-10-9-28(21-43)34(42)20-30)23-26(2)49(25)24-31(52)19-27-7-6-8-33-36(27)46(5)45-37(33)48-16-15-35(53)44-39(48)55/h6-10,20,25-26,29,32H,11-19,22-24H2,1-5H3,(H,44,53,55)/t25-,26+,29?,32?.

What are the key properties of 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?

2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 816.43 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[4-[2-[(3S,5R)-4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-oxopropyl]-3,5-dimethylpiperazin-1-yl]ethoxy]cyclohexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 163921661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).