(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C28H38N4O — CID 126491180

IUPAC(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1nc2cc(-c3ccccc3)nn2c(N2CCC3CCCC[C@@H]3C2)c1C(C)OC(C)(C)C
InChIInChI=1S/C28H38N4O/c1-19-26(20(2)33-28(3,4)5)27(31-16-15-21-11-9-10-14-23(21)18-31)32-25(29-19)17-24(30-32)22-12-7-6-8-13-22/h6-8,12-13,17,20-21,23H,9-11,14-16,18H2,1-5H3/t20?,21?,23-/m1/s1
InChIKeyGFEOFTNMWBAECT-YDPRHXJPSA-N
MW446.64 g/mol
LogP6.60
Rot. Bonds4

About (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 126491180) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID126491180
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1nc2cc(-c3ccccc3)nn2c(N2CCC3CCCC[C@@H]3C2)c1C(C)OC(C)(C)C
InChIInChI=1S/C28H38N4O/c1-19-26(20(2)33-28(3,4)5)27(31-16-15-21-11-9-10-14-23(21)18-31)32-25(29-19)17-24(30-32)22-12-7-6-8-13-22/h6-8,12-13,17,20-21,23H,9-11,14-16,18H2,1-5H3/t20?,21?,23-/m1/s1
InChIKeyGFEOFTNMWBAECT-YDPRHXJPSA-N
XLogP6.60
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 126491180) is (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Cc1nc2cc(-c3ccccc3)nn2c(N2CCC3CCCC[C@@H]3C2)c1C(C)OC(C)(C)C.
What is the InChIKey of (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is GFEOFTNMWBAECT-YDPRHXJPSA-N. The full InChI is InChI=1S/C28H38N4O/c1-19-26(20(2)33-28(3,4)5)27(31-16-15-21-11-9-10-14-23(21)18-31)32-25(29-19)17-24(30-32)22-12-7-6-8-13-22/h6-8,12-13,17,20-21,23H,9-11,14-16,18H2,1-5H3/t20?,21?,23-/m1/s1.
What are the key properties of (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 446.64 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[5-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 126491180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).