tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate

C27H35N5O7 — CID 69329627

IUPACtert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate
SMILESCOc1cc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H35N5O7/c1-27(2,3)39-25(34)28-13-9-10-14-38-22-18(36-7)15-17(16-19(22)37-8)11-12-20-29-23-21(30(20)4)24(33)32(6)26(35)31(23)5/h9-12,15-16H,13-14H2,1-8H3,(H,28,34)/b10-9+,12-11?
InChIKeyIXODIILSAZBDLI-LYIXSAAJSA-N
MW541.61 g/mol
LogP2.62
Rot. Bonds9

About tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate (PubChem CID 69329627) has the molecular formula C27H35N5O7 and a molecular weight of 541.61 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate
PubChem CID69329627
Molecular FormulaC27H35N5O7
Molecular Weight541.61 g/mol
Exact Mass541.25
IUPAC Nametert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate
SMILESCOc1cc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H35N5O7/c1-27(2,3)39-25(34)28-13-9-10-14-38-22-18(36-7)15-17(16-19(22)37-8)11-12-20-29-23-21(30(20)4)24(33)32(6)26(35)31(23)5/h9-12,15-16H,13-14H2,1-8H3,(H,28,34)/b10-9+,12-11?
InChIKeyIXODIILSAZBDLI-LYIXSAAJSA-N
XLogP2.62
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate (CID 69329627) is tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate is COc1cc(C=Cc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate?
The InChIKey is IXODIILSAZBDLI-LYIXSAAJSA-N. The full InChI is InChI=1S/C27H35N5O7/c1-27(2,3)39-25(34)28-13-9-10-14-38-22-18(36-7)15-17(16-19(22)37-8)11-12-20-29-23-21(30(20)4)24(33)32(6)26(35)31(23)5/h9-12,15-16H,13-14H2,1-8H3,(H,28,34)/b10-9+,12-11?.
What are the key properties of tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate has a molecular weight of 541.61 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate is sourced from PubChem (CID 69329627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).