tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate

C27H36N4O4 — CID 167549629

IUPACtert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
SMILESCOC(=O)C1CCC(C2=CCc3ncc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4c32)CC1
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)30-13-11-18(12-14-30)22-16-31-23(29-22)15-28-21-10-9-20(24(21)31)17-5-7-19(8-6-17)25(32)34-4/h9,15-19H,5-8,10-14H2,1-4H3
InChIKeyPJYRLLXWQIWNGG-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate (PubChem CID 167549629) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
PubChem CID167549629
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nametert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
SMILESCOC(=O)C1CCC(C2=CCc3ncc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4c32)CC1
InChIInChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)30-13-11-18(12-14-30)22-16-31-23(29-22)15-28-21-10-9-20(24(21)31)17-5-7-19(8-6-17)25(32)34-4/h9,15-19H,5-8,10-14H2,1-4H3
InChIKeyPJYRLLXWQIWNGG-UHFFFAOYSA-N
XLogP4.76
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-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-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 68570559
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-imidazo[1,2-a]pyridin-2-ylpiperidine-1-carboxylate
CID 168797696
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 2-[4-[(4-methoxycarbonylcyclohexyl)carbamoyl]cyclohexyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 19969900
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate (CID 167549629) is tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate is COC(=O)C1CCC(C2=CCc3ncc4nc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4c32)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate?
The InChIKey is PJYRLLXWQIWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(2,3)35-26(33)30-13-11-18(12-14-30)22-16-31-23(29-22)15-28-21-10-9-20(24(21)31)17-5-7-19(8-6-17)25(32)34-4/h9,15-19H,5-8,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167549629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).