tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C34H42N8O5 — CID 123182133

IUPACtert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(C)c3oc4ccc(C)cc4c3n1)c(=O)n2C
InChIInChI=1S/C34H42N8O5/c1-19(2)13-15-41-27-29(38-31(41)40-14-9-10-22(17-40)36-32(44)47-34(5,6)7)39(8)33(45)42(30(27)43)18-25-35-21(4)28-26(37-25)23-16-20(3)11-12-24(23)46-28/h11-13,16,22H,9-10,14-15,17-18H2,1-8H3,(H,36,44)
InChIKeyXAPREKSUGTZXPA-UHFFFAOYSA-N
MW642.76 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 123182133) has the molecular formula C34H42N8O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID123182133
Molecular FormulaC34H42N8O5
Molecular Weight642.76 g/mol
Exact Mass642.33
IUPAC Nametert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(C)c3oc4ccc(C)cc4c3n1)c(=O)n2C
InChIInChI=1S/C34H42N8O5/c1-19(2)13-15-41-27-29(38-31(41)40-14-9-10-22(17-40)36-32(44)47-34(5,6)7)39(8)33(45)42(30(27)43)18-25-35-21(4)28-26(37-25)23-16-20(3)11-12-24(23)46-28/h11-13,16,22H,9-10,14-15,17-18H2,1-8H3,(H,36,44)
InChIKeyXAPREKSUGTZXPA-UHFFFAOYSA-N
XLogP4.71
TPSA142.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 123182133) is tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(C)c3oc4ccc(C)cc4c3n1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is XAPREKSUGTZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O5/c1-19(2)13-15-41-27-29(38-31(41)40-14-9-10-22(17-40)36-32(44)47-34(5,6)7)39(8)33(45)42(30(27)43)18-25-35-21(4)28-26(37-25)23-16-20(3)11-12-24(23)46-28/h11-13,16,22H,9-10,14-15,17-18H2,1-8H3,(H,36,44).
What are the key properties of tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 642.76 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4,8-dimethyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123182133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).