(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

C20H29N5 — CID 97458264

IUPAC(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
SMILESCN(Cc1ccncc1)[C@H]1CCC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C20H29N5/c1-23(11-16-6-8-21-9-7-16)20-5-3-4-18-14-25(15-19(18)20)13-17-10-22-24(2)12-17/h6-10,12,18-20H,3-5,11,13-15H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyADHYITZDOBGGLQ-AABGKKOBSA-N
MW339.49 g/mol
LogP2.55
Rot. Bonds5

About (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

(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 (PubChem CID 97458264) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97458264
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name(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
SMILESCN(Cc1ccncc1)[C@H]1CCC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21
InChIInChI=1S/C20H29N5/c1-23(11-16-6-8-21-9-7-16)20-5-3-4-18-14-25(15-19(18)20)13-17-10-22-24(2)12-17/h6-10,12,18-20H,3-5,11,13-15H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyADHYITZDOBGGLQ-AABGKKOBSA-N
XLogP2.55
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aR,4R,7aS)-2-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 110138515
(4R,4aR,7aR)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 125187425
4-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]oxypyridine
CID 154830506
cis-(1S,2R)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonylcyclopentan-1-amine
CID 124725633
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
(3aS,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97476093
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97364499
(2S,3S)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 97384267
(8S)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815514
(8R)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815516
N,1-dimethyl-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 172881291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(Cc1ccncc1)[C@H]1CCC[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is ADHYITZDOBGGLQ-AABGKKOBSA-N. The full InChI is InChI=1S/C20H29N5/c1-23(11-16-6-8-21-9-7-16)20-5-3-4-18-14-25(15-19(18)20)13-17-10-22-24(2)12-17/h6-10,12,18-20H,3-5,11,13-15H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97458264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).