tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C33H37ClFN7O3 — CID 154990628

About tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 154990628) has the molecular formula C33H37ClFN7O3 and a molecular weight of 634.16 g/mol. Its IUPAC name is tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 154990628
• Molecular Formula: C33H37ClFN7O3
• Molecular Weight: 634.16 g/mol
• Exact Mass: 633.26
• IUPAC Name: tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C33H37ClFN7O3/c1-33(2,3)45-32(43)42-16-20-14-41(15-21(20)17-42)30-24-13-37-28(23-12-36-11-19-7-5-9-25(34)26(19)23)27(35)29(24)38-31(39-30)44-18-22-8-6-10-40(22)4/h5,7,9,11-13,20-22H,6,8,10,14-18H2,1-4H3/t20?,21?,22-/m0/s1
• InChIKey: NPPOHCFCDLPUNY-HRTMPFAESA-N
• XLogP: 5.81
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 154990628) is tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CN1CCC[C@H]1COc1nc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is NPPOHCFCDLPUNY-HRTMPFAESA-N. The full InChI is InChI=1S/C33H37ClFN7O3/c1-33(2,3)45-32(43)42-16-20-14-41(15-21(20)17-42)30-24-13-37-28(23-12-36-11-19-7-5-9-25(34)26(19)23)27(35)29(24)38-31(39-30)44-18-22-8-6-10-40(22)4/h5,7,9,11-13,20-22H,6,8,10,14-18H2,1-4H3/t20?,21?,22-/m0/s1.

What are the key properties of tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 634.16 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 154990628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).