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

C21H24N6O — CID 58395396

IUPAC1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H24N6O/c1-14(28)21-25-18-12-24-20-17(4-8-23-20)19(18)27(21)16-5-9-26(10-6-16)13-15-3-2-7-22-11-15/h2-4,7-8,11-12,14,16,28H,5-6,9-10,13H2,1H3,(H,23,24)
InChIKeyVVBOWBNUZBGMPV-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.20
Rot. Bonds4

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

1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 58395396) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID58395396
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H24N6O/c1-14(28)21-25-18-12-24-20-17(4-8-23-20)19(18)27(21)16-5-9-26(10-6-16)13-15-3-2-7-22-11-15/h2-4,7-8,11-12,14,16,28H,5-6,9-10,13H2,1H3,(H,23,24)
InChIKeyVVBOWBNUZBGMPV-UHFFFAOYSA-N
XLogP3.20
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 58395396) is 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is VVBOWBNUZBGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-14(28)21-25-18-12-24-20-17(4-8-23-20)19(18)27(21)16-5-9-26(10-6-16)13-15-3-2-7-22-11-15/h2-4,7-8,11-12,14,16,28H,5-6,9-10,13H2,1H3,(H,23,24).
What are the key properties of 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 376.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 58395396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).