[1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid

C33H40N8O8 — CID 175582073

About [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid

[1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 175582073) has the molecular formula C33H40N8O8 and a molecular weight of 676.73 g/mol. Its IUPAC name is [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 175582073
• Molecular Formula: C33H40N8O8
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.30
• IUPAC Name: [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid
• SMILES: C/C(=N\CC(NC(=O)O)C(=O)NCCCOc1ccc2ncnc(C(=O)NCC(=O)N3CCCC3C#N)c2c1)C1=C(O)CC(C)(C)CC1=O
• InChI: InChI=1S/C33H40N8O8/c1-19(28-25(42)13-33(2,3)14-26(28)43)36-16-24(40-32(47)48)30(45)35-9-5-11-49-21-7-8-23-22(12-21)29(39-18-38-23)31(46)37-17-27(44)41-10-4-6-20(41)15-34/h7-8,12,18,20,24,40,42H,4-6,9-11,13-14,16-17H2,1-3H3,(H,35,45)(H,37,46)(H,47,48)/b36-19+
• InChIKey: XRIASFFGTALNBV-ODNPBWNPSA-N
• XLogP: 2.06
• TPSA: 236.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid (CID 175582073) is [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid is C/C(=N\CC(NC(=O)O)C(=O)NCCCOc1ccc2ncnc(C(=O)NCC(=O)N3CCCC3C#N)c2c1)C1=C(O)CC(C)(C)CC1=O.

What is the InChIKey of [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is XRIASFFGTALNBV-ODNPBWNPSA-N. The full InChI is InChI=1S/C33H40N8O8/c1-19(28-25(42)13-33(2,3)14-26(28)43)36-16-24(40-32(47)48)30(45)35-9-5-11-49-21-7-8-23-22(12-21)29(39-18-38-23)31(46)37-17-27(44)41-10-4-6-20(41)15-34/h7-8,12,18,20,24,40,42H,4-6,9-11,13-14,16-17H2,1-3H3,(H,35,45)(H,37,46)(H,47,48)/b36-19+.

What are the key properties of [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid?

[1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 676.73 g/mol, XLogP of 2.06, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinazolin-6-yl]oxypropylamino]-3-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 175582073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).