oxan-4-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

C34H42N8O3 — CID 134531103

About oxan-4-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

oxan-4-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 134531103) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is oxan-4-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: oxan-4-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: 134531103
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: oxan-4-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)OC5CCOCC5)CC4)n3)ncc21
• InChI: InChI=1S/C34H42N8O3/c1-24-20-26-22-39(2)33(25-6-4-3-5-7-25)31(26)32-28(24)21-35-34(37-32)36-29-8-11-42(38-29)17-16-40-12-14-41(15-13-40)23-30(43)45-27-9-18-44-19-10-27/h3-8,11,21-22,24,27H,9-10,12-20,23H2,1-2H3,(H,35,36,37,38)/t24-/m1/s1
• InChIKey: WEUOHQKCWGYWOI-XMMPIXPASA-N
• XLogP: 4.09
• TPSA: 102.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of oxan-4-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 oxan-4-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 134531103) is oxan-4-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 oxan-4-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 oxan-4-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)OC5CCOCC5)CC4)n3)ncc21.

What is the InChIKey of oxan-4-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 WEUOHQKCWGYWOI-XMMPIXPASA-N. The full InChI is InChI=1S/C34H42N8O3/c1-24-20-26-22-39(2)33(25-6-4-3-5-7-25)31(26)32-28(24)21-35-34(37-32)36-29-8-11-42(38-29)17-16-40-12-14-41(15-13-40)23-30(43)45-27-9-18-44-19-10-27/h3-8,11,21-22,24,27H,9-10,12-20,23H2,1-2H3,(H,35,36,37,38)/t24-/m1/s1.

What are the key properties of oxan-4-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?

oxan-4-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 610.76 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-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 134531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).