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

C30H37ClN6O6 — CID 129249268

IUPACtert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(C(NC(=O)OC(C)(C)C)C2CC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C30H37ClN6O6/c1-29(2,3)42-26(39)32-21(16-12-13-16)23-33-24-22(34(23)7)25(38)36(27(40)35(24)8)15-17-14-18-19(31)10-9-11-20(18)37(17)28(41)43-30(4,5)6/h9-11,14,16,21H,12-13,15H2,1-8H3,(H,32,39)
InChIKeyBUMQLBGUYTTZDO-UHFFFAOYSA-N
MW613.12 g/mol
LogP4.85
Rot. Bonds5

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

tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249268) has the molecular formula C30H37ClN6O6 and a molecular weight of 613.12 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129249268
Molecular FormulaC30H37ClN6O6
Molecular Weight613.12 g/mol
Exact Mass612.25
IUPAC Nametert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(C(NC(=O)OC(C)(C)C)C2CC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C30H37ClN6O6/c1-29(2,3)42-26(39)32-21(16-12-13-16)23-33-24-22(34(23)7)25(38)36(27(40)35(24)8)15-17-14-18-19(31)10-9-11-20(18)37(17)28(41)43-30(4,5)6/h9-11,14,16,21H,12-13,15H2,1-8H3,(H,32,39)
InChIKeyBUMQLBGUYTTZDO-UHFFFAOYSA-N
XLogP4.85
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249268) is tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(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-[cyclopropyl-[(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-[cyclopropyl-[(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)C2CC2)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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is BUMQLBGUYTTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O6/c1-29(2,3)42-26(39)32-21(16-12-13-16)23-33-24-22(34(23)7)25(38)36(27(40)35(24)8)15-17-14-18-19(31)10-9-11-20(18)37(17)28(41)43-30(4,5)6/h9-11,14,16,21H,12-13,15H2,1-8H3,(H,32,39).
What are the key properties of tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[8-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 613.12 g/mol, XLogP of 4.85, 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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).