tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

C18H25N3O3 — CID 86596359

IUPACtert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCc1nc2c(cc1C=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21
InChIInChI=1S/C18H25N3O3/c1-11-8-20(17(23)24-18(3,4)5)9-15-7-13-6-14(10-22)12(2)19-16(13)21(11)15/h6,10-11,15H,7-9H2,1-5H3/t11-,15-/m1/s1
InChIKeyHKJFZQXHYYJLRQ-IAQYHMDHSA-N
MW331.42 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 86596359) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID86596359
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCc1nc2c(cc1C=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21
InChIInChI=1S/C18H25N3O3/c1-11-8-20(17(23)24-18(3,4)5)9-15-7-13-6-14(10-22)12(2)19-16(13)21(11)15/h6,10-11,15H,7-9H2,1-5H3/t11-,15-/m1/s1
InChIKeyHKJFZQXHYYJLRQ-IAQYHMDHSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (9R,13R)-4-ethyl-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596360
tert-butyl (9R,13R)-4-(fluoromethyl)-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 87797321
tert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69359679
tert-butyl (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 69359439
tert-butyl (9R,13R)-5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69357005
tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596356
tert-butyl (9R,13R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 67239093
tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69357177
tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-methoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69360155
tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 67550447
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 69420196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 86596359) is tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is Cc1nc2c(cc1C=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21.
What is the InChIKey of tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is HKJFZQXHYYJLRQ-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11-8-20(17(23)24-18(3,4)5)9-15-7-13-6-14(10-22)12(2)19-16(13)21(11)15/h6,10-11,15H,7-9H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 86596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).