methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C33H43N5O6 — CID 70314441

About methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate

methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 70314441) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• PubChem CID: 70314441
• Molecular Formula: C33H43N5O6
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.32
• IUPAC Name: methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
• SMILES: CCc1cccc(C(=O)Cn2cnc3c(C(=O)OC)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n(CC=C(C)C)c3c2=O)c1
• InChI: InChI=1S/C33H43N5O6/c1-8-22-11-9-12-23(17-22)25(39)19-37-20-34-27-26(31(41)43-7)29(38(16-14-21(2)3)28(27)30(37)40)36-15-10-13-24(18-36)35-32(42)44-33(4,5)6/h9,11-12,14,17,20,24H,8,10,13,15-16,18-19H2,1-7H3,(H,35,42)/t24-/m1/s1
• InChIKey: DGPFWAUECADBEG-XMMPIXPASA-N
• XLogP: 4.89
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The IUPAC name of methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 70314441) is methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

What is the SMILES notation for methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The canonical SMILES for methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is CCc1cccc(C(=O)Cn2cnc3c(C(=O)OC)c(N4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n(CC=C(C)C)c3c2=O)c1.

What is the InChIKey of methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

The InChIKey is DGPFWAUECADBEG-XMMPIXPASA-N. The full InChI is InChI=1S/C33H43N5O6/c1-8-22-11-9-12-23(17-22)25(39)19-37-20-34-27-26(31(41)43-7)29(38(16-14-21(2)3)28(27)30(37)40)36-15-10-13-24(18-36)35-32(42)44-33(4,5)6/h9,11-12,14,17,20,24H,8,10,13,15-16,18-19H2,1-7H3,(H,35,42)/t24-/m1/s1.

What are the key properties of methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate?

methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3-ethylphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 70314441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).