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

C19H26N4 — CID 110138515

IUPAC(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cc(CN2C[C@H]3CCC[C@H](Cc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C19H26N4/c1-22-11-16(10-21-22)12-23-13-18-6-2-5-17(19(18)14-23)8-15-4-3-7-20-9-15/h3-4,7,9-11,17-19H,2,5-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyRPLQWDWACKKMFM-GUDVDZBRSA-N
MW310.44 g/mol
LogP2.91
Rot. Bonds4

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

(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 110138515) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID110138515
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCn1cc(CN2C[C@H]3CCC[C@H](Cc4cccnc4)[C@H]3C2)cn1
InChIInChI=1S/C19H26N4/c1-22-11-16(10-21-22)12-23-13-18-6-2-5-17(19(18)14-23)8-15-4-3-7-20-9-15/h3-4,7,9-11,17-19H,2,5-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1
InChIKeyRPLQWDWACKKMFM-GUDVDZBRSA-N
XLogP2.91
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,4S,7aS)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 97458264
(4S,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421684
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
N-[[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide
CID 133142810
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
[(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827204
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 98810910
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 110138515) is (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cn1cc(CN2C[C@H]3CCC[C@H](Cc4cccnc4)[C@H]3C2)cn1.
What is the InChIKey of (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is RPLQWDWACKKMFM-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H26N4/c1-22-11-16(10-21-22)12-23-13-18-6-2-5-17(19(18)14-23)8-15-4-3-7-20-9-15/h3-4,7,9-11,17-19H,2,5-6,8,12-14H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 310.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 110138515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).