3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene

C21H23N5O — CID 21064011

IUPAC3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene
SMILESc1ccc(N2CCC(c3nnc4n3-c3ccccc3CCOC4)CC2)nc1
InChIInChI=1S/C21H23N5O/c1-2-6-18-16(5-1)10-14-27-15-20-23-24-21(26(18)20)17-8-12-25(13-9-17)19-7-3-4-11-22-19/h1-7,11,17H,8-10,12-15H2
InChIKeyHMSAFEWWNFOMFR-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.12
Rot. Bonds2

About 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene

3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene (PubChem CID 21064011) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene.

Molecular Properties

Compound Name3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene
PubChem CID21064011
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene
SMILESc1ccc(N2CCC(c3nnc4n3-c3ccccc3CCOC4)CC2)nc1
InChIInChI=1S/C21H23N5O/c1-2-6-18-16(5-1)10-14-27-15-20-23-24-21(26(18)20)17-8-12-25(13-9-17)19-7-3-4-11-22-19/h1-7,11,17H,8-10,12-15H2
InChIKeyHMSAFEWWNFOMFR-UHFFFAOYSA-N
XLogP3.12
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene with MolForge

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Related Compounds

(5R)-5-phenyl-3-(1-pyridin-2-ylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 56833560
methyl 2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]acetate
CID 21064041
1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride
CID 142777614
8-iodo-N,N-dimethyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonamide
CID 71058598
6-[4-(8-chloro-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-yl)piperidin-1-yl]pyridine-2-carboxamide
CID 21064022
2-[4-[4-benzyl-5-(oxolan-2-yl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 10068937
N-(oxepan-4-yl)-1-pyridin-2-ylpiperidin-4-amine
CID 65082180
8-chloro-5-[(3-fluorooxetan-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485882
5-cyclopropyl-3-(1-pyridin-2-ylpiperidin-4-yl)-1,2,4-oxadiazole
CID 133475123
2-(oxan-4-ylmethyl)-5-(1-pyridin-2-ylpiperidin-4-yl)-1,3,4-oxadiazole
CID 22017589
2-[4-[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 10001983
11-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzazepine
CID 132545002

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene?
The IUPAC name of 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene (CID 21064011) is 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene.
What is the SMILES notation for 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene?
The canonical SMILES for 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene is c1ccc(N2CCC(c3nnc4n3-c3ccccc3CCOC4)CC2)nc1.
What is the InChIKey of 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene?
The InChIKey is HMSAFEWWNFOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-6-18-16(5-1)10-14-27-15-20-23-24-21(26(18)20)17-8-12-25(13-9-17)19-7-3-4-11-22-19/h1-7,11,17H,8-10,12-15H2.
What are the key properties of 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene?
3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene has a molecular weight of 361.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-2-ylpiperidin-4-yl)-8-oxa-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaene is sourced from PubChem (CID 21064011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).