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

C19H26N4O — CID 97402935

IUPAC(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cc(CN2C[C@@H]3CCC[C@@H](OCc4cccnc4)[C@@H]3C2)cn1
InChIInChI=1S/C19H26N4O/c1-22-10-16(9-21-22)11-23-12-17-5-2-6-19(18(17)13-23)24-14-15-4-3-7-20-8-15/h3-4,7-10,17-19H,2,5-6,11-14H2,1H3/t17-,18+,19+/m0/s1
InChIKeyYVMMARZUXDINIP-IPMKNSEASA-N
MW326.44 g/mol
LogP2.63
Rot. Bonds5

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

(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 97402935) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID97402935
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cc(CN2C[C@@H]3CCC[C@@H](OCc4cccnc4)[C@@H]3C2)cn1
InChIInChI=1S/C19H26N4O/c1-22-10-16(9-21-22)11-23-12-17-5-2-6-19(18(17)13-23)24-14-15-4-3-7-20-8-15/h3-4,7-10,17-19H,2,5-6,11-14H2,1H3/t17-,18+,19+/m0/s1
InChIKeyYVMMARZUXDINIP-IPMKNSEASA-N
XLogP2.63
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole 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 (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 97402935) is (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cn1cc(CN2C[C@@H]3CCC[C@@H](OCc4cccnc4)[C@@H]3C2)cn1.
What is the InChIKey of (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is YVMMARZUXDINIP-IPMKNSEASA-N. The full InChI is InChI=1S/C19H26N4O/c1-22-10-16(9-21-22)11-23-12-17-5-2-6-19(18(17)13-23)24-14-15-4-3-7-20-8-15/h3-4,7-10,17-19H,2,5-6,11-14H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 326.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 97402935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).