tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

C28H45N5O7 — CID 171650490

About tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane

tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (PubChem CID 171650490) has the molecular formula C28H45N5O7 and a molecular weight of 563.70 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
• PubChem CID: 171650490
• Molecular Formula: C28H45N5O7
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.33
• IUPAC Name: tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)N1CCC(COc2nc3c(c(N4CCCOCC4)n2)C(=O)N(C(=O)OC(C)(C)C)C3)C1
• InChI: InChI=1S/C26H39N5O7.C2H6/c1-25(2,3)37-23(33)30-10-8-17(14-30)16-36-22-27-18-15-31(24(34)38-26(4,5)6)21(32)19(18)20(28-22)29-9-7-12-35-13-11-29;1-2/h17H,7-16H2,1-6H3;1-2H3
• InChIKey: ONAHCDBREQWDBS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 123.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane (CID 171650490) is tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane.

What is the SMILES notation for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?

The canonical SMILES for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(COc2nc3c(c(N4CCCOCC4)n2)C(=O)N(C(=O)OC(C)(C)C)C3)C1.

What is the InChIKey of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?

The InChIKey is ONAHCDBREQWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O7.C2H6/c1-25(2,3)37-23(33)30-10-8-17(14-30)16-36-22-27-18-15-31(24(34)38-26(4,5)6)21(32)19(18)20(28-22)29-9-7-12-35-13-11-29;1-2/h17H,7-16H2,1-6H3;1-2H3.

What are the key properties of tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane?

tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane has a molecular weight of 563.70 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane is sourced from PubChem (CID 171650490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).