phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate

C21H21N5O2 — CID 67216743

IUPACphenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
SMILESCC1CCN(C(=O)Oc2ccccc2)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H21N5O2/c1-14-8-10-25(21(27)28-16-5-3-2-4-6-16)13-17(14)20-24-12-15-11-23-19-18(26(15)20)7-9-22-19/h2-7,9,11-12,14,17,22H,8,10,13H2,1H3
InChIKeyGVSVGFFEAAYUSK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.84
Rot. Bonds2

About phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate

phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate (PubChem CID 67216743) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
PubChem CID67216743
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Namephenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate
SMILESCC1CCN(C(=O)Oc2ccccc2)CC1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C21H21N5O2/c1-14-8-10-25(21(27)28-16-5-3-2-4-6-16)13-17(14)20-24-12-15-11-23-19-18(26(15)20)7-9-22-19/h2-7,9,11-12,14,17,22H,8,10,13H2,1H3
InChIKeyGVSVGFFEAAYUSK-UHFFFAOYSA-N
XLogP3.84
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate?
The IUPAC name of phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate (CID 67216743) is phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate is CC1CCN(C(=O)Oc2ccccc2)CC1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate?
The InChIKey is GVSVGFFEAAYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-8-10-25(21(27)28-16-5-3-2-4-6-16)13-17(14)20-24-12-15-11-23-19-18(26(15)20)7-9-22-19/h2-7,9,11-12,14,17,22H,8,10,13H2,1H3.
What are the key properties of phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate?
phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67216743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).