tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate

C21H26N4O5 — CID 118884495

IUPACtert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate
SMILESCN1C(=O)C2CN(Cc3[nH]c4ccc(OCCNC(=O)OC(C)(C)C)cc4c32)C1=O
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-19(27)22-7-8-29-12-5-6-15-13(9-12)17-14-10-25(11-16(17)23-15)20(28)24(4)18(14)26/h5-6,9,14,23H,7-8,10-11H2,1-4H3,(H,22,27)
InChIKeyGVWAWVFVNFVNQE-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.56
Rot. Bonds4

About tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate (PubChem CID 118884495) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate
PubChem CID118884495
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nametert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate
SMILESCN1C(=O)C2CN(Cc3[nH]c4ccc(OCCNC(=O)OC(C)(C)C)cc4c32)C1=O
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-19(27)22-7-8-29-12-5-6-15-13(9-12)17-14-10-25(11-16(17)23-15)20(28)24(4)18(14)26/h5-6,9,14,23H,7-8,10-11H2,1-4H3,(H,22,27)
InChIKeyGVWAWVFVNFVNQE-UHFFFAOYSA-N
XLogP2.56
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
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tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
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tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate (CID 118884495) is tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate is CN1C(=O)C2CN(Cc3[nH]c4ccc(OCCNC(=O)OC(C)(C)C)cc4c32)C1=O.
What is the InChIKey of tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate?
The InChIKey is GVWAWVFVNFVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(2,3)30-19(27)22-7-8-29-12-5-6-15-13(9-12)17-14-10-25(11-16(17)23-15)20(28)24(4)18(14)26/h5-6,9,14,23H,7-8,10-11H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-5-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 118884495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).