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

C20H19N5O — CID 58395411

IUPACphenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H19N5O/c26-20(14-4-2-1-3-5-14)24-10-7-15(8-11-24)25-13-23-17-12-22-19-16(18(17)25)6-9-21-19/h1-6,9,12-13,15H,7-8,10-11H2,(H,21,22)
InChIKeyVPPOALABLHISBL-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.39
Rot. Bonds2

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

phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (PubChem CID 58395411) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
PubChem CID58395411
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Namephenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H19N5O/c26-20(14-4-2-1-3-5-14)24-10-7-15(8-11-24)25-13-23-17-12-22-19-16(18(17)25)6-9-21-19/h1-6,9,12-13,15H,7-8,10-11H2,(H,21,22)
InChIKeyVPPOALABLHISBL-UHFFFAOYSA-N
XLogP3.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The IUPAC name of phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (CID 58395411) is phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The InChIKey is VPPOALABLHISBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c26-20(14-4-2-1-3-5-14)24-10-7-15(8-11-24)25-13-23-17-12-22-19-16(18(17)25)6-9-21-19/h1-6,9,12-13,15H,7-8,10-11H2,(H,21,22).
What are the key properties of phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone has a molecular weight of 345.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58395411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).