(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C21H27N5O — CID 56898421

IUPAC(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(c1nc(-c3ccccn3)nc3c1CCNC3)CC2
InChIInChI=1S/C21H27N5O/c27-21-8-3-1-5-15(21)14-26(12-9-21)20-16-7-11-22-13-18(16)24-19(25-20)17-6-2-4-10-23-17/h2,4,6,10,15,22,27H,1,3,5,7-9,11-14H2/t15-,21-/m0/s1
InChIKeyJPXHOZIWKUWMLF-BTYIYWSLSA-N
MW365.48 g/mol
LogP2.32
Rot. Bonds2

About (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 56898421) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID56898421
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO[C@]12CCCC[C@H]1CN(c1nc(-c3ccccn3)nc3c1CCNC3)CC2
InChIInChI=1S/C21H27N5O/c27-21-8-3-1-5-15(21)14-26(12-9-21)20-16-7-11-22-13-18(16)24-19(25-20)17-6-2-4-10-23-17/h2,4,6,10,15,22,27H,1,3,5,7-9,11-14H2/t15-,21-/m0/s1
InChIKeyJPXHOZIWKUWMLF-BTYIYWSLSA-N
XLogP2.32
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(3R)-1-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 95714707
[1-[2-[(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidin-2-yl]methanol
CID 56909374
[(2S)-1-[2-[(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidin-2-yl]methanol
CID 95724044
N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56886822
4-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;dihydrochloride
CID 71298613
2-quinoxalin-2-yl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097650
(3S)-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 95207884
N-ethyl-N-methyl-1-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 86806537
1-cyclopropyl-5-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 75372045
N-[2-(oxan-2-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 70722134
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 81103963
2-(3-amino-4-methyl-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097045

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 56898421) is (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O[C@]12CCCC[C@H]1CN(c1nc(-c3ccccn3)nc3c1CCNC3)CC2.
What is the InChIKey of (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is JPXHOZIWKUWMLF-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27N5O/c27-21-8-3-1-5-15(21)14-26(12-9-21)20-16-7-11-22-13-18(16)24-19(25-20)17-6-2-4-10-23-17/h2,4,6,10,15,22,27H,1,3,5,7-9,11-14H2/t15-,21-/m0/s1.
What are the key properties of (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 365.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 56898421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).