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

C21H21N5O2 — CID 70983629

IUPACbenzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C21H21N5O2/c27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2
InChIKeyNNOBCIHRMOGXAE-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.73
Rot. Bonds3

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

benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate (PubChem CID 70983629) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
PubChem CID70983629
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Namebenzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1
InChIInChI=1S/C21H21N5O2/c27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2
InChIKeyNNOBCIHRMOGXAE-UHFFFAOYSA-N
XLogP3.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate (CID 70983629) is benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC(c2ncn3cnc4[nH]ccc4c23)C1.
What is the InChIKey of benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?
The InChIKey is NNOBCIHRMOGXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21(28-12-15-5-2-1-3-6-15)25-10-4-7-16(11-25)18-19-17-8-9-22-20(17)24-14-26(19)13-23-18/h1-3,5-6,8-9,13-14,16,22H,4,7,10-12H2.
What are the key properties of benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate?
benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70983629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).