tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate

C30H37ClN6O6 — CID 129277030

About tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129277030) has the molecular formula C30H37ClN6O6 and a molecular weight of 613.12 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129277030
• Molecular Formula: C30H37ClN6O6
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.25
• IUPAC Name: tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2[nH]c(C3CCCCN3C(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C30H37ClN6O6/c1-29(2,3)42-27(40)35-14-9-8-12-21(35)23-32-22-24(33-23)34(7)26(39)36(25(22)38)16-17-15-18-19(31)11-10-13-20(18)37(17)28(41)43-30(4,5)6/h10-11,13,15,21H,8-9,12,14,16H2,1-7H3,(H,32,33)
• InChIKey: BQNFLGHZZLNNJX-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 133.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate (CID 129277030) is tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate is Cn1c(=O)n(Cc2cc3c(Cl)cccc3n2C(=O)OC(C)(C)C)c(=O)c2[nH]c(C3CCCCN3C(=O)OC(C)(C)C)nc21.

What is the InChIKey of tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is BQNFLGHZZLNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O6/c1-29(2,3)42-27(40)35-14-9-8-12-21(35)23-32-22-24(33-23)34(7)26(39)36(25(22)38)16-17-15-18-19(31)11-10-13-20(18)37(17)28(41)43-30(4,5)6/h10-11,13,15,21H,8-9,12,14,16H2,1-7H3,(H,32,33).

What are the key properties of tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3-methyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2,6-dioxo-7H-purin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129277030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).