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

C19H31N3O — CID 154812962

IUPAC(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(CC3CCCC3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C19H31N3O/c1-14-9-20-22(10-14)18-7-16-12-21(11-15-5-3-4-6-15)13-17(16)8-19(18)23-2/h9-10,15-19H,3-8,11-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyMXIFPPSTIJEIGJ-RDGPPVDQSA-N
MW317.48 g/mol
LogP3.28
Rot. Bonds4

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

(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812962) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812962
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCO[C@H]1C[C@@H]2CN(CC3CCCC3)C[C@@H]2C[C@@H]1n1cc(C)cn1
InChIInChI=1S/C19H31N3O/c1-14-9-20-22(10-14)18-7-16-12-21(11-15-5-3-4-6-15)13-17(16)8-19(18)23-2/h9-10,15-19H,3-8,11-13H2,1-2H3/t16-,17+,18-,19-/m0/s1
InChIKeyMXIFPPSTIJEIGJ-RDGPPVDQSA-N
XLogP3.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-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)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812962) is (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CO[C@H]1C[C@@H]2CN(CC3CCCC3)C[C@@H]2C[C@@H]1n1cc(C)cn1.
What is the InChIKey of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is MXIFPPSTIJEIGJ-RDGPPVDQSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14-9-20-22(10-14)18-7-16-12-21(11-15-5-3-4-6-15)13-17(16)8-19(18)23-2/h9-10,15-19H,3-8,11-13H2,1-2H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 317.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).