tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate

C35H43N7O7 — CID 66753595

About tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate

tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate (PubChem CID 66753595) has the molecular formula C35H43N7O7 and a molecular weight of 673.77 g/mol. Its IUPAC name is tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate
• PubChem CID: 66753595
• Molecular Formula: C35H43N7O7
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.32
• IUPAC Name: tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3ccn(C(=O)OC(C)(C)C)c13)c(=O)n2C
• InChI: InChI=1S/C35H43N7O7/c1-9-10-18-40-27-28(37-30(40)39-17-12-14-23(20-39)36-31(45)48-34(2,3)4)38(8)32(46)42(29(27)44)21-25(43)24-15-11-13-22-16-19-41(26(22)24)33(47)49-35(5,6)7/h11,13,15-16,19,23H,12,14,17-18,20-21H2,1-8H3,(H,36,45)
• InChIKey: UAYUQVIWQVWNBO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 151.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate (CID 66753595) is tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1cccc3ccn(C(=O)OC(C)(C)C)c13)c(=O)n2C.

What is the InChIKey of tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate?

The InChIKey is UAYUQVIWQVWNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O7/c1-9-10-18-40-27-28(37-30(40)39-17-12-14-23(20-39)36-31(45)48-34(2,3)4)38(8)32(46)42(29(27)44)21-25(43)24-15-11-13-22-16-19-41(26(22)24)33(47)49-35(5,6)7/h11,13,15-16,19,23H,12,14,17-18,20-21H2,1-8H3,(H,36,45).

What are the key properties of tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate?

tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate has a molecular weight of 673.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]acetyl]indole-1-carboxylate is sourced from PubChem (CID 66753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).