[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]methanol

C20H22N6O — CID 53341006

IUPAC[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]methanol
SMILESOCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22N6O/c27-13-18-24-17-11-23-20-16(3-7-22-20)19(17)26(18)15-4-8-25(9-5-15)12-14-2-1-6-21-10-14/h1-3,6-7,10-11,15,27H,4-5,8-9,12-13H2,(H,22,23)
InChIKeySTCUVLAHXQEBJV-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.64
Rot. Bonds4

About [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]methanol

[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]methanol (PubChem CID 53341006) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is [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]methanol.

Molecular Properties

Compound Name[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]methanol
PubChem CID53341006
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name[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]methanol
SMILESOCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C20H22N6O/c27-13-18-24-17-11-23-20-16(3-7-22-20)19(17)26(18)15-4-8-25(9-5-15)12-14-2-1-6-21-10-14/h1-3,6-7,10-11,15,27H,4-5,8-9,12-13H2,(H,22,23)
InChIKeySTCUVLAHXQEBJV-UHFFFAOYSA-N
XLogP2.64
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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]methanol with MolForge

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Related Compounds

1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
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
4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141455734
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
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
[3-(3,3-difluoro-1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 71229550
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
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-(pyridin-3-ylmethyl)piperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
CID 53341008
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290

Frequently Asked Questions

What is the IUPAC name of [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]methanol?
The IUPAC name of [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]methanol (CID 53341006) is [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]methanol.
What is the SMILES notation for [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]methanol?
The canonical SMILES for [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]methanol is OCc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [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]methanol?
The InChIKey is STCUVLAHXQEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c27-13-18-24-17-11-23-20-16(3-7-22-20)19(17)26(18)15-4-8-25(9-5-15)12-14-2-1-6-21-10-14/h1-3,6-7,10-11,15,27H,4-5,8-9,12-13H2,(H,22,23).
What are the key properties of [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]methanol?
[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]methanol has a molecular weight of 362.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methanol is sourced from PubChem (CID 53341006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).