tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate

C23H35N5O4 — CID 66723769

IUPACtert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
SMILESCC(C)=CCn1c(C2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H35N5O4/c1-14(2)11-12-28-17-19(26(6)22(31)27(7)20(17)29)25-18(28)15-9-8-10-16(13-15)24-21(30)32-23(3,4)5/h11,15-16H,8-10,12-13H2,1-7H3,(H,24,30)
InChIKeyHZFJIGLHVCOVAK-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate

tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate (PubChem CID 66723769) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
PubChem CID66723769
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Nametert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
SMILESCC(C)=CCn1c(C2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H35N5O4/c1-14(2)11-12-28-17-19(26(6)22(31)27(7)20(17)29)25-18(28)15-9-8-10-16(13-15)24-21(30)32-23(3,4)5/h11,15-16H,8-10,12-13H2,1-7H3,(H,24,30)
InChIKeyHZFJIGLHVCOVAK-UHFFFAOYSA-N
XLogP2.95
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
CID 67041551
tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
CID 66723971
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66754573
methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate
CID 66724047
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 167806740
tert-butyl N-[1-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 67041476
tert-butyl N-[1-[1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753829
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66724012
tert-butyl N-[1-[1-[2-(3-hydroxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66723946
tert-butyl N-[1-[1-[2-[2-(methoxycarbonylamino)phenyl]-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate (CID 66723769) is tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate is CC(C)=CCn1c(C2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate?
The InChIKey is HZFJIGLHVCOVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-14(2)11-12-28-17-19(26(6)22(31)27(7)20(17)29)25-18(28)15-9-8-10-16(13-15)24-21(30)32-23(3,4)5/h11,15-16H,8-10,12-13H2,1-7H3,(H,24,30).
What are the key properties of tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate?
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate is sourced from PubChem (CID 66723769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).