tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate

C26H42N6O4 — CID 69267701

IUPACtert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4NCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O
InChIInChI=1S/C26H42N6O4/c1-6-12-31-22-20(23(33)32(13-7-2)25(31)35)29-21(30-22)18-14-16-8-9-17(15-18)19(16)27-10-11-28-24(34)36-26(3,4)5/h16-19,27H,6-15H2,1-5H3,(H,28,34)(H,29,30)
InChIKeySFSNMSQYKPBZRR-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.09
Rot. Bonds9

About tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate (PubChem CID 69267701) has the molecular formula C26H42N6O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate
PubChem CID69267701
Molecular FormulaC26H42N6O4
Molecular Weight502.66 g/mol
Exact Mass502.33
IUPAC Nametert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate
SMILESCCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4NCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O
InChIInChI=1S/C26H42N6O4/c1-6-12-31-22-20(23(33)32(13-7-2)25(31)35)29-21(30-22)18-14-16-8-9-17(15-18)19(16)27-10-11-28-24(34)36-26(3,4)5/h16-19,27H,6-15H2,1-5H3,(H,28,34)(H,29,30)
InChIKeySFSNMSQYKPBZRR-UHFFFAOYSA-N
XLogP3.09
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate (CID 69267701) is tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate is CCCn1c(=O)c2[nH]c(C3CC4CCC(C3)C4NCCNC(=O)OC(C)(C)C)nc2n(CCC)c1=O.
What is the InChIKey of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate?
The InChIKey is SFSNMSQYKPBZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O4/c1-6-12-31-22-20(23(33)32(13-7-2)25(31)35)29-21(30-22)18-14-16-8-9-17(15-18)19(16)27-10-11-28-24(34)36-26(3,4)5/h16-19,27H,6-15H2,1-5H3,(H,28,34)(H,29,30).
What are the key properties of tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-8-bicyclo[3.2.1]octanyl]amino]ethyl]carbamate is sourced from PubChem (CID 69267701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).