tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate

C26H26N6O2 — CID 44545754

IUPACtert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIInChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-9-7-31(8-10-32)20-6-4-5-17(11-20)18-12-22-21-13-19(14-27)28-16-23(21)30-24(22)29-15-18/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,29,30)
InChIKeyOQPTYTBXBOJQIB-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate (PubChem CID 44545754) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
PubChem CID44545754
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1
InChIInChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-9-7-31(8-10-32)20-6-4-5-17(11-20)18-12-22-21-13-19(14-27)28-16-23(21)30-24(22)29-15-18/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,29,30)
InChIKeyOQPTYTBXBOJQIB-UHFFFAOYSA-N
XLogP4.71
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-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-[3-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate
CID 58354591
12-(4-piperazin-1-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44545829
12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266591
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
tert-butyl 4-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate (CID 44545754) is tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate?
The InChIKey is OQPTYTBXBOJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-26(2,3)34-25(33)32-9-7-31(8-10-32)20-6-4-5-17(11-20)18-12-22-21-13-19(14-27)28-16-23(21)30-24(22)29-15-18/h4-6,11-13,15-16H,7-10H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 44545754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).