tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

C27H28N4O3 — CID 46843517

IUPACtert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Nc4ccc(Oc5ccccc5)cc4)cc3c2C1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)34-26(32)31-14-13-24-23(17-31)22-15-19(16-28-25(22)30-24)29-18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30)
InChIKeyFYIKDVLVMNZTLE-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (PubChem CID 46843517) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
PubChem CID46843517
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Nametert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Nc4ccc(Oc5ccccc5)cc4)cc3c2C1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)34-26(32)31-14-13-24-23(17-31)22-15-19(16-28-25(22)30-24)29-18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30)
InChIKeyFYIKDVLVMNZTLE-UHFFFAOYSA-N
XLogP6.39
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 162388693
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
(2-chlorophenyl)-(12-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl)methanone
CID 46843289
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
2-[1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]amino]cyclopropyl]pyrimidine-5-carboxylic acid
CID 155255702
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 3-(3-methoxycarbonylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365292
tert-butyl 3-anilino-2-cyclopropyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365360
2-[1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]amino]cyclopropyl]pyrimidine-5-carboxylic acid
CID 155259990
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 68591101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (CID 46843517) is tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Nc4ccc(Oc5ccccc5)cc4)cc3c2C1.
What is the InChIKey of tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The InChIKey is FYIKDVLVMNZTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)34-26(32)31-14-13-24-23(17-31)22-15-19(16-28-25(22)30-24)29-18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is sourced from PubChem (CID 46843517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).