tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate

C24H19N5O4 — CID 13006221

IUPACtert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate
SMILESCN1C(=O)c2c(c3c4cccnc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O
InChIInChI=1S/C24H19N5O4/c1-24(2,3)33-23(32)29-18-14(12-8-6-10-26-20(12)29)16-15(21(30)28(4)22(16)31)13-11-7-5-9-25-19(11)27-17(13)18/h5-10H,1-4H3,(H,25,27)
InChIKeyWNZNERJCUYXGPU-UHFFFAOYSA-N
MW441.45 g/mol
LogP4.23
Rot. Bonds

About tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate

tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate (PubChem CID 13006221) has the molecular formula C24H19N5O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate
PubChem CID13006221
Molecular FormulaC24H19N5O4
Molecular Weight441.45 g/mol
Exact Mass441.14
IUPAC Nametert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate
SMILESCN1C(=O)c2c(c3c4cccnc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O
InChIInChI=1S/C24H19N5O4/c1-24(2,3)33-23(32)29-18-14(12-8-6-10-26-20(12)29)16-15(21(30)28(4)22(16)31)13-11-7-5-9-25-19(11)27-17(13)18/h5-10H,1-4H3,(H,25,27)
InChIKeyWNZNERJCUYXGPU-UHFFFAOYSA-N
XLogP4.23
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-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-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate?
The IUPAC name of tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate (CID 13006221) is tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate.
What is the SMILES notation for tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate?
The canonical SMILES for tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate is CN1C(=O)c2c(c3c4cccnc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O.
What is the InChIKey of tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate?
The InChIKey is WNZNERJCUYXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O4/c1-24(2,3)33-23(32)29-18-14(12-8-6-10-26-20(12)29)16-15(21(30)28(4)22(16)31)13-11-7-5-9-25-19(11)27-17(13)18/h5-10H,1-4H3,(H,25,27).
What are the key properties of tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate?
tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate is sourced from PubChem (CID 13006221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).