(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

C18H27N5O — CID 154812944

IUPAC(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-13-8-20-23(9-13)17-6-14-10-22(11-15(14)7-18(17)24-3)12-16-4-5-19-21(16)2/h4-5,8-9,14-15,17-18H,6-7,10-12H2,1-3H3/t14-,15+,17-,18-/m0/s1
InChIKeyZQBNTTQWLIZBMU-MVJTYMMSSA-N
MW329.45 g/mol
LogP2.02
Rot. Bonds4

About (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812944) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812944
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C18H27N5O/c1-13-8-20-23(9-13)17-6-14-10-22(11-15(14)7-18(17)24-3)12-16-4-5-19-21(16)2/h4-5,8-9,14-15,17-18H,6-7,10-12H2,1-3H3/t14-,15+,17-,18-/m0/s1
InChIKeyZQBNTTQWLIZBMU-MVJTYMMSSA-N
XLogP2.02
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812944) is (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(Cc3ccnn3C)C[C@@H]2C[C@@H]1n1cc(C)cn1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is ZQBNTTQWLIZBMU-MVJTYMMSSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13-8-20-23(9-13)17-6-14-10-22(11-15(14)7-18(17)24-3)12-16-4-5-19-21(16)2/h4-5,8-9,14-15,17-18H,6-7,10-12H2,1-3H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 329.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-methoxy-6-(4-methylpyrazol-1-yl)-2-[(2-methylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).