ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate

C31H44N6O5 — CID 176681029

IUPACditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate
SMILESCN1CCCN(C)c2c(N)cccc2-c2cccc(n2)N(C(=O)OC(C)(C)C)C2CC(C1=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H44N6O5/c1-30(2,3)41-28(39)36-19-20-18-24(36)27(38)35(8)17-11-16-34(7)26-21(12-9-13-22(26)32)23-14-10-15-25(33-23)37(20)29(40)42-31(4,5)6/h9-10,12-15,20,24H,11,16-19,32H2,1-8H3
InChIKeyIUQIZPNEXQIFDD-UHFFFAOYSA-N
MW580.73 g/mol
LogP4.75
Rot. Bonds

About ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate

ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate (PubChem CID 176681029) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate
PubChem CID176681029
Molecular FormulaC31H44N6O5
Molecular Weight580.73 g/mol
Exact Mass580.34
IUPAC Nameditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate
SMILESCN1CCCN(C)c2c(N)cccc2-c2cccc(n2)N(C(=O)OC(C)(C)C)C2CC(C1=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H44N6O5/c1-30(2,3)41-28(39)36-19-20-18-24(36)27(38)35(8)17-11-16-34(7)26-21(12-9-13-22(26)32)23-14-10-15-25(33-23)37(20)29(40)42-31(4,5)6/h9-10,12-15,20,24H,11,16-19,32H2,1-8H3
InChIKeyIUQIZPNEXQIFDD-UHFFFAOYSA-N
XLogP4.75
TPSA121.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate?
The IUPAC name of ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate (CID 176681029) is ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate?
The canonical SMILES for ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate is CN1CCCN(C)c2c(N)cccc2-c2cccc(n2)N(C(=O)OC(C)(C)C)C2CC(C1=O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate?
The InChIKey is IUQIZPNEXQIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-30(2,3)41-28(39)36-19-20-18-24(36)27(38)35(8)17-11-16-34(7)26-21(12-9-13-22(26)32)23-14-10-15-25(33-23)37(20)29(40)42-31(4,5)6/h9-10,12-15,20,24H,11,16-19,32H2,1-8H3.
What are the key properties of ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate?
ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate has a molecular weight of 580.73 g/mol, XLogP of 4.75, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-amino-8,12-dimethyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15,18-dicarboxylate is sourced from PubChem (CID 176681029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).