tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate

C23H30N6O4 — CID 69136344

IUPACtert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
SMILESCn1c(=O)c2c(nc(N3CCC(NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H30N6O4/c1-23(2,3)33-21(31)24-16-11-12-28(14-16)20-25-18-17(19(30)27(5)22(32)26(18)4)29(20)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,24,31)
InChIKeyMOVVBCXHDWSSAF-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.59
Rot. Bonds4

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

tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate (PubChem CID 69136344) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
PubChem CID69136344
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Nametert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
SMILESCn1c(=O)c2c(nc(N3CCC(NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H30N6O4/c1-23(2,3)33-21(31)24-16-11-12-28(14-16)20-25-18-17(19(30)27(5)22(32)26(18)4)29(20)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,24,31)
InChIKeyMOVVBCXHDWSSAF-UHFFFAOYSA-N
XLogP1.59
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 142901087
tert-butyl N-[(3R)-1-(7-but-2-ynyl-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl)piperidin-3-yl]carbamate
CID 66753947
tert-butyl N-[1-[7-(furan-2-ylmethyl)-3-methyl-2,6-dioxo-1-phenacylpurin-8-yl]piperidin-3-yl]carbamate
CID 66753535
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68690170
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174152
tert-butyl N-[1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(2-phenylquinazolin-4-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66754373
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(4-phenylquinazolin-2-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
CID 66753264
tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66754305
tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate (CID 69136344) is tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate is Cn1c(=O)c2c(nc(N3CCC(NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is MOVVBCXHDWSSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-23(2,3)33-21(31)24-16-11-12-28(14-16)20-25-18-17(19(30)27(5)22(32)26(18)4)29(20)13-15-9-7-6-8-10-15/h6-10,16H,11-14H2,1-5H3,(H,24,31).
What are the key properties of tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 454.53 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69136344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).