3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C18H17N5 — CID 58394456

IUPAC3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C18H17N5/c1-2-4-13(5-3-1)9-22-10-14(11-22)23-12-21-16-8-20-18-15(17(16)23)6-7-19-18/h1-8,12,14H,9-11H2,(H,19,20)
InChIKeyOSXKJHSWDVWWKB-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.97
Rot. Bonds3

About 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58394456) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58394456
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESc1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIInChI=1S/C18H17N5/c1-2-4-13(5-3-1)9-22-10-14(11-22)23-12-21-16-8-20-18-15(17(16)23)6-7-19-18/h1-8,12,14H,9-11H2,(H,19,20)
InChIKeyOSXKJHSWDVWWKB-UHFFFAOYSA-N
XLogP2.97
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-(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-(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,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-[2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]ethyl]benzonitrile
CID 58395514
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-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 66726458
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 58394456) is 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1.
What is the InChIKey of 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is OSXKJHSWDVWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-2-4-13(5-3-1)9-22-10-14(11-22)23-12-21-16-8-20-18-15(17(16)23)6-7-19-18/h1-8,12,14H,9-11H2,(H,19,20).
What are the key properties of 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 303.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58394456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).