(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C21H29N5 — CID 118740841

IUPAC(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCCc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1
InChIInChI=1S/C21H29N5/c1-3-16-11-23-21(24-12-16)26-13-17-7-6-9-20(19(17)15-26)25(2)14-18-8-4-5-10-22-18/h4-5,8,10-12,17,19-20H,3,6-7,9,13-15H2,1-2H3/t17-,19+,20?/m1/s1
InChIKeyVIWBXPJIQKDUJB-MVGXFMOLSA-N
MW351.50 g/mol
LogP3.17
Rot. Bonds5

About (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 118740841) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID118740841
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCCc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1
InChIInChI=1S/C21H29N5/c1-3-16-11-23-21(24-12-16)26-13-17-7-6-9-20(19(17)15-26)25(2)14-18-8-4-5-10-22-18/h4-5,8,10-12,17,19-20H,3,6-7,9,13-15H2,1-2H3/t17-,19+,20?/m1/s1
InChIKeyVIWBXPJIQKDUJB-MVGXFMOLSA-N
XLogP3.17
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 118740841) is (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is CCc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1.
What is the InChIKey of (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is VIWBXPJIQKDUJB-MVGXFMOLSA-N. The full InChI is InChI=1S/C21H29N5/c1-3-16-11-23-21(24-12-16)26-13-17-7-6-9-20(19(17)15-26)25(2)14-18-8-4-5-10-22-18/h4-5,8,10-12,17,19-20H,3,6-7,9,13-15H2,1-2H3/t17-,19+,20?/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 351.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-ethylpyrimidin-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 118740841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).