tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate

C26H21N3O4 — CID 101161061

IUPACtert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
SMILESCN1C(=O)c2c(c3c4ccccc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H21N3O4/c1-26(2,3)33-25(32)29-16-12-8-6-10-14(16)18-20-19(23(30)28(4)24(20)31)17-13-9-5-7-11-15(13)27-21(17)22(18)29/h5-12,27H,1-4H3
InChIKeyIXFODEYWQNQZKK-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.44
Rot. Bonds

About tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate

tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate (PubChem CID 101161061) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
PubChem CID101161061
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Nametert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
SMILESCN1C(=O)c2c(c3c4ccccc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ccccc4c23)C1=O
InChIInChI=1S/C26H21N3O4/c1-26(2,3)33-25(32)29-16-12-8-6-10-14(16)18-20-19(23(30)28(4)24(20)31)17-13-9-5-7-11-15(13)27-21(17)22(18)29/h5-12,27H,1-4H3
InChIKeyIXFODEYWQNQZKK-UHFFFAOYSA-N
XLogP5.44
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate?
The IUPAC name of tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate (CID 101161061) is tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate.
What is the SMILES notation for tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate?
The canonical SMILES for tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate is CN1C(=O)c2c(c3c4ccccc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ccccc4c23)C1=O.
What is the InChIKey of tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate?
The InChIKey is IXFODEYWQNQZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-26(2,3)33-25(32)29-16-12-8-6-10-14(16)18-20-19(23(30)28(4)24(20)31)17-13-9-5-7-11-15(13)27-21(17)22(18)29/h5-12,27H,1-4H3.
What are the key properties of tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate?
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate is sourced from PubChem (CID 101161061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).