tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C33H43ClN6O6 — CID 129249319

About tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249319) has the molecular formula C33H43ClN6O6 and a molecular weight of 655.20 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249319
• Molecular Formula: C33H43ClN6O6
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.29
• IUPAC Name: tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(C(NC(=O)OC(C)(C)C)C2CCCCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C33H43ClN6O6/c1-32(2,3)45-29(42)35-24(19-13-10-9-11-14-19)26-36-27-25(37(26)7)28(41)39(30(43)38(27)8)18-20-17-21-22(34)15-12-16-23(21)40(20)31(44)46-33(4,5)6/h12,15-17,19,24H,9-11,13-14,18H2,1-8H3,(H,35,42)
• InChIKey: YNGZRZUVXBYPFK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 131.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249319) is tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(NC(=O)OC(C)(C)C)C2CCCCC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

What is the InChIKey of tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is YNGZRZUVXBYPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O6/c1-32(2,3)45-29(42)35-24(19-13-10-9-11-14-19)26-36-27-25(37(26)7)28(41)39(30(43)38(27)8)18-20-17-21-22(34)15-12-16-23(21)40(20)31(44)46-33(4,5)6/h12,15-17,19,24H,9-11,13-14,18H2,1-8H3,(H,35,42).

What are the key properties of tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 655.20 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).