benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate

C22H25N5O2 — CID 123586009

IUPACbenzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate
SMILESCC1Cc2c(ncn3cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c23)N1
InChIInChI=1S/C22H25N5O2/c1-15-10-18-20-19(23-13-27(20)14-24-21(18)25-15)17-8-5-9-26(11-17)22(28)29-12-16-6-3-2-4-7-16/h2-4,6-7,13-15,17,25H,5,8-12H2,1H3
InChIKeyKTHNXQAFGDVMCH-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.60
Rot. Bonds3

About benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate

benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate (PubChem CID 123586009) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate
PubChem CID123586009
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Namebenzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate
SMILESCC1Cc2c(ncn3cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c23)N1
InChIInChI=1S/C22H25N5O2/c1-15-10-18-20-19(23-13-27(20)14-24-21(18)25-15)17-8-5-9-26(11-17)22(28)29-12-16-6-3-2-4-7-16/h2-4,6-7,13-15,17,25H,5,8-12H2,1H3
InChIKeyKTHNXQAFGDVMCH-UHFFFAOYSA-N
XLogP3.60
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
CID 70983409
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate (CID 123586009) is benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate is CC1Cc2c(ncn3cnc(C4CCCN(C(=O)OCc5ccccc5)C4)c23)N1.
What is the InChIKey of benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate?
The InChIKey is KTHNXQAFGDVMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-10-18-20-19(23-13-27(20)14-24-21(18)25-15)17-8-5-9-26(11-17)22(28)29-12-16-6-3-2-4-7-16/h2-4,6-7,13-15,17,25H,5,8-12H2,1H3.
What are the key properties of benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate?
benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(11-methyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123586009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).