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

C30H30N6O2 — CID 58354591

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)c2)CC1
InChIInChI=1S/C30H30N6O2/c1-30(2,3)38-29(37)36-12-10-35(11-13-36)23-8-4-6-20(14-23)22-15-25-24-16-26(21-7-5-9-31-17-21)32-19-27(24)34-28(25)33-18-22/h4-9,14-19H,10-13H2,1-3H3,(H,33,34)
InChIKeyLBYIRIZWZKHDHA-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.90
Rot. Bonds3

About 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

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 (PubChem CID 58354591) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58354591
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)c2)CC1
InChIInChI=1S/C30H30N6O2/c1-30(2,3)38-29(37)36-12-10-35(11-13-36)23-8-4-6-20(14-23)22-15-25-24-16-26(21-7-5-9-31-17-21)32-19-27(24)34-28(25)33-18-22/h4-9,14-19H,10-13H2,1-3H3,(H,33,34)
InChIKeyLBYIRIZWZKHDHA-UHFFFAOYSA-N
XLogP5.90
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
12-piperidin-1-yl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354665
4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44548154
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256
12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354739
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-(4-chloro-9H-pyrimido[4,5-b]indol-6-yl)piperazine-1-carboxylate
CID 170007411
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
CID 174216199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is LBYIRIZWZKHDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-30(2,3)38-29(37)36-12-10-35(11-13-36)23-8-4-6-20(14-23)22-15-25-24-16-26(21-7-5-9-31-17-21)32-19-27(24)34-28(25)33-18-22/h4-9,14-19H,10-13H2,1-3H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 5.90, 3 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-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 is sourced from PubChem (CID 58354591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).