tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate

C32H33N7O3 — CID 67320348

IUPACtert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNc3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1
InChIInChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-13-11-38(12-14-39)30(40)22-8-6-21(7-9-22)17-34-24-15-26-25-16-27(23-5-4-10-33-18-23)35-20-28(25)37-29(26)36-19-24/h4-10,15-16,18-20,34H,11-14,17H2,1-3H3,(H,36,37)
InChIKeyIKMVCEWUKBOMEW-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 67320348) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate
PubChem CID67320348
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Nametert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNc3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1
InChIInChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-13-11-38(12-14-39)30(40)22-8-6-21(7-9-22)17-34-24-15-26-25-16-27(23-5-4-10-33-18-23)35-20-28(25)37-29(26)36-19-24/h4-10,15-16,18-20,34H,11-14,17H2,1-3H3,(H,36,37)
InChIKeyIKMVCEWUKBOMEW-UHFFFAOYSA-N
XLogP5.48
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate (CID 67320348) is tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNc3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is IKMVCEWUKBOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-32(2,3)42-31(41)39-13-11-38(12-14-39)30(40)22-8-6-21(7-9-22)17-34-24-15-26-25-16-27(23-5-4-10-33-18-23)35-20-28(25)37-29(26)36-19-24/h4-10,15-16,18-20,34H,11-14,17H2,1-3H3,(H,36,37).
What are the key properties of tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)amino]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67320348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).