oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

C33H40N8O3 — CID 134531096

About oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate

oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (PubChem CID 134531096) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• PubChem CID: 134531096
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate
• SMILES: C[C@@H]1Cc2cn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOC5)CC4)n3)ncc21
• InChI: InChI=1S/C33H40N8O3/c1-23-18-25-20-38(2)32(24-6-4-3-5-7-24)30(25)31-27(23)19-34-33(36-31)35-28-8-10-41(37-28)16-15-39-11-13-40(14-12-39)21-29(42)44-26-9-17-43-22-26/h3-8,10,19-20,23,26H,9,11-18,21-22H2,1-2H3,(H,34,35,36,37)/t23-,26?/m1/s1
• InChIKey: WVAJHYKIDZRIMV-GEPVFLLWSA-N
• XLogP: 3.70
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The IUPAC name of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate (CID 134531096) is oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate.

What is the SMILES notation for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The canonical SMILES for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is C[C@@H]1Cc2cn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN4CCN(CC(=O)OC5CCOC5)CC4)n3)ncc21.

What is the InChIKey of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

The InChIKey is WVAJHYKIDZRIMV-GEPVFLLWSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-23-18-25-20-38(2)32(24-6-4-3-5-7-24)30(25)31-27(23)19-34-33(36-31)35-28-8-10-41(37-28)16-15-39-11-13-40(14-12-39)21-29(42)44-26-9-17-43-22-26/h3-8,10,19-20,23,26H,9,11-18,21-22H2,1-2H3,(H,34,35,36,37)/t23-,26?/m1/s1.

What are the key properties of oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate?

oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate has a molecular weight of 596.74 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 2-[4-[2-[3-[[(5R)-5,8-dimethyl-9-phenyl-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 134531096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).