3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C19H21N7 — CID 58395252

IUPAC3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1
InChIInChI=1S/C19H21N7/c1-19(3-6-25(7-4-19)11-14-8-20-12-21-9-14)26-13-24-16-10-23-18-15(17(16)26)2-5-22-18/h2,5,8-10,12-13H,3-4,6-7,11H2,1H3,(H,22,23)
InChIKeyWGENEAJVEJTRQC-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.71
Rot. Bonds3

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

3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 58395252) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID58395252
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1
InChIInChI=1S/C19H21N7/c1-19(3-6-25(7-4-19)11-14-8-20-12-21-9-14)26-13-24-16-10-23-18-15(17(16)26)2-5-22-18/h2,5,8-10,12-13H,3-4,6-7,11H2,1H3,(H,22,23)
InChIKeyWGENEAJVEJTRQC-UHFFFAOYSA-N
XLogP2.71
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Related Compounds

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-(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
propan-2-yl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902431
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902428
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-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
[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
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-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
CID 163894586
N-ethyl-1-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-3-amine
CID 167617759
4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141455734

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-[4-methyl-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 58395252) is 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-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-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CC1(n2cnc3cnc4[nH]ccc4c32)CCN(Cc2cncnc2)CC1.
What is the InChIKey of 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is WGENEAJVEJTRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7/c1-19(3-6-25(7-4-19)11-14-8-20-12-21-9-14)26-13-24-16-10-23-18-15(17(16)26)2-5-22-18/h2,5,8-10,12-13H,3-4,6-7,11H2,1H3,(H,22,23).
What are the key properties of 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 347.43 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 58395252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).