tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate

C27H36N6O3 — CID 170611413

IUPACtert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate
SMILESC/N=C1\CCCN(C)C(=O)C2CC(CN2C(=O)OC(C)(C)C)Nc2cccc(n2)-c2cccc(N)c21
InChIInChI=1S/C27H36N6O3/c1-27(2,3)36-26(35)33-16-17-15-22(33)25(34)32(5)14-8-12-21(29-4)24-18(9-6-10-19(24)28)20-11-7-13-23(30-17)31-20/h6-7,9-11,13,17,22H,8,12,14-16,28H2,1-5H3,(H,30,31)/b29-21+
InChIKeyFNDIXSRVTWOKID-XHLNEMQHSA-N
MW492.62 g/mol
LogP3.79
Rot. Bonds

About tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate

tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate (PubChem CID 170611413) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate
PubChem CID170611413
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nametert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate
SMILESC/N=C1\CCCN(C)C(=O)C2CC(CN2C(=O)OC(C)(C)C)Nc2cccc(n2)-c2cccc(N)c21
InChIInChI=1S/C27H36N6O3/c1-27(2,3)36-26(35)33-16-17-15-22(33)25(34)32(5)14-8-12-21(29-4)24-18(9-6-10-19(24)28)20-11-7-13-23(30-17)31-20/h6-7,9-11,13,17,22H,8,12,14-16,28H2,1-5H3,(H,30,31)/b29-21+
InChIKeyFNDIXSRVTWOKID-XHLNEMQHSA-N
XLogP3.79
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
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CID 176681155
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate?
The IUPAC name of tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate (CID 170611413) is tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate?
The canonical SMILES for tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate is C/N=C1\CCCN(C)C(=O)C2CC(CN2C(=O)OC(C)(C)C)Nc2cccc(n2)-c2cccc(N)c21.
What is the InChIKey of tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate?
The InChIKey is FNDIXSRVTWOKID-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-27(2,3)36-26(35)33-16-17-15-22(33)25(34)32(5)14-8-12-21(29-4)24-18(9-6-10-19(24)28)20-11-7-13-23(30-17)31-20/h6-7,9-11,13,17,22H,8,12,14-16,28H2,1-5H3,(H,30,31)/b29-21+.
What are the key properties of tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate?
tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-12-methyl-8-methylimino-13-oxo-12,15,18,23-tetrazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-15-carboxylate is sourced from PubChem (CID 170611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).