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

C30H37ClN6O7 — CID 129249456

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249456) has the molecular formula C30H37ClN6O7 and a molecular weight of 629.11 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129249456
• Molecular Formula: C30H37ClN6O7
• Molecular Weight: 629.11 g/mol
• Exact Mass: 628.24
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(C(NC(=O)OC(C)(C)C)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C30H37ClN6O7/c1-29(2,3)43-26(39)32-21(16-14-42-15-16)23-33-24-22(34(23)7)25(38)36(27(40)35(24)8)13-17-12-18-19(31)10-9-11-20(18)37(17)28(41)44-30(4,5)6/h9-12,16,21H,13-15H2,1-8H3,(H,32,39)
• InChIKey: SMKNXWQZALJLTD-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 140.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.11
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249456) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(C(NC(=O)OC(C)(C)C)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.

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

The InChIKey is SMKNXWQZALJLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O7/c1-29(2,3)43-26(39)32-21(16-14-42-15-16)23-33-24-22(34(23)7)25(38)36(27(40)35(24)8)13-17-12-18-19(31)10-9-11-20(18)37(17)28(41)44-30(4,5)6/h9-12,16,21H,13-15H2,1-8H3,(H,32,39).

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

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 629.11 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[(2-methylpropan-2-yl)oxycarbonylamino]-(oxetan-3-yl)methyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).