tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate

C31H39N7O6 — CID 57499771

About tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate (PubChem CID 57499771) has the molecular formula C31H39N7O6 and a molecular weight of 605.70 g/mol. Its IUPAC name is tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 57499771
• Molecular Formula: C31H39N7O6
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.30
• IUPAC Name: tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate
• SMILES: COC(=O)c1cccnc1Cn1c(=O)c2c(c(C#N)c(N3CCCN(C(=O)OC(C)(C)C)CC3)n2CC=C(C)C)n(C)c1=O
• InChI: InChI=1S/C31H39N7O6/c1-20(2)11-15-37-25-24(22(18-32)26(37)35-13-9-14-36(17-16-35)30(42)44-31(3,4)5)34(6)29(41)38(27(25)39)19-23-21(28(40)43-7)10-8-12-33-23/h8,10-12H,9,13-17,19H2,1-7H3
• InChIKey: GZWDUZANIJWHEZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 144.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate (CID 57499771) is tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate is COC(=O)c1cccnc1Cn1c(=O)c2c(c(C#N)c(N3CCCN(C(=O)OC(C)(C)C)CC3)n2CC=C(C)C)n(C)c1=O.

What is the InChIKey of tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is GZWDUZANIJWHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O6/c1-20(2)11-15-37-25-24(22(18-32)26(37)35-13-9-14-36(17-16-35)30(42)44-31(3,4)5)34(6)29(41)38(27(25)39)19-23-21(28(40)43-7)10-8-12-33-23/h8,10-12H,9,13-17,19H2,1-7H3.

What are the key properties of tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-cyano-3-[(3-methoxycarbonyl-2-pyridinyl)methyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 57499771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).