(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C22H28N4O2 — CID 95798943

IUPAC(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@]3(O)CCCC[C@@H]3C2)c1C
InChIInChI=1S/C22H28N4O2/c1-14-15(2)23-20-12-19(18-7-11-28-16(18)3)24-26(20)21(14)25-10-9-22(27)8-5-4-6-17(22)13-25/h7,11-12,17,27H,4-6,8-10,13H2,1-3H3/t17-,22-/m1/s1
InChIKeyRCHIUCZXGJVPHX-VGOFRKELSA-N
MW380.49 g/mol
LogP4.05
Rot. Bonds2

About (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 95798943) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID95798943
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@]3(O)CCCC[C@@H]3C2)c1C
InChIInChI=1S/C22H28N4O2/c1-14-15(2)23-20-12-19(18-7-11-28-16(18)3)24-26(20)21(14)25-10-9-22(27)8-5-4-6-17(22)13-25/h7,11-12,17,27H,4-6,8-10,13H2,1-3H3/t17-,22-/m1/s1
InChIKeyRCHIUCZXGJVPHX-VGOFRKELSA-N
XLogP4.05
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol 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 (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 95798943) is (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1nc2cc(-c3ccoc3C)nn2c(N2CC[C@]3(O)CCCC[C@@H]3C2)c1C.
What is the InChIKey of (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is RCHIUCZXGJVPHX-VGOFRKELSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-15(2)23-20-12-19(18-7-11-28-16(18)3)24-26(20)21(14)25-10-9-22(27)8-5-4-6-17(22)13-25/h7,11-12,17,27H,4-6,8-10,13H2,1-3H3/t17-,22-/m1/s1.
What are the key properties of (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 380.49 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-[5,6-dimethyl-2-(2-methylfuran-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 95798943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).