1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one

C20H19N5O — CID 67345177

IUPAC1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
SMILESO=C1CCC(n2cnc3cnc4[nH]ccc4c32)CN1Cc1ccccc1
InChIInChI=1S/C20H19N5O/c26-18-7-6-15(12-24(18)11-14-4-2-1-3-5-14)25-13-23-17-10-22-20-16(19(17)25)8-9-21-20/h1-5,8-10,13,15H,6-7,11-12H2,(H,21,22)
InChIKeyYKKVZFJXSYXIII-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.28
Rot. Bonds3

About 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one

1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one (PubChem CID 67345177) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
PubChem CID67345177
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
SMILESO=C1CCC(n2cnc3cnc4[nH]ccc4c32)CN1Cc1ccccc1
InChIInChI=1S/C20H19N5O/c26-18-7-6-15(12-24(18)11-14-4-2-1-3-5-14)25-13-23-17-10-22-20-16(19(17)25)8-9-21-20/h1-5,8-10,13,15H,6-7,11-12H2,(H,21,22)
InChIKeyYKKVZFJXSYXIII-UHFFFAOYSA-N
XLogP3.28
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one with MolForge

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Related Compounds

1-benzyl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one
CID 58395330
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
3-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395408
3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751
N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
CID 58394895
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
3-[1-(oxetan-3-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395098
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one (CID 67345177) is 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one is O=C1CCC(n2cnc3cnc4[nH]ccc4c32)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one?
The InChIKey is YKKVZFJXSYXIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c26-18-7-6-15(12-24(18)11-14-4-2-1-3-5-14)25-13-23-17-10-22-20-16(19(17)25)8-9-21-20/h1-5,8-10,13,15H,6-7,11-12H2,(H,21,22).
What are the key properties of 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one?
1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one has a molecular weight of 345.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-2-one is sourced from PubChem (CID 67345177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).