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

C20H27N5 — CID 127021125

IUPAC(3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1
InChIInChI=1S/C20H27N5/c1-15-10-22-20(23-11-15)25-12-16-6-5-8-19(18(16)14-25)24(2)13-17-7-3-4-9-21-17/h3-4,7,9-11,16,18-19H,5-6,8,12-14H2,1-2H3/t16-,18+,19?/m1/s1
InChIKeyFFHMTAVDRKLYBU-FAZYOCGDSA-N
MW337.47 g/mol
LogP2.92
Rot. Bonds4

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

(3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 127021125) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name(3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID127021125
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name(3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1
InChIInChI=1S/C20H27N5/c1-15-10-22-20(23-11-15)25-12-16-6-5-8-19(18(16)14-25)24(2)13-17-7-3-4-9-21-17/h3-4,7,9-11,16,18-19H,5-6,8,12-14H2,1-2H3/t16-,18+,19?/m1/s1
InChIKeyFFHMTAVDRKLYBU-FAZYOCGDSA-N
XLogP2.92
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-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)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 127021125) is (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is Cc1cnc(N2C[C@H]3CCCC(N(C)Cc4ccccn4)[C@H]3C2)nc1.
What is the InChIKey of (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is FFHMTAVDRKLYBU-FAZYOCGDSA-N. The full InChI is InChI=1S/C20H27N5/c1-15-10-22-20(23-11-15)25-12-16-6-5-8-19(18(16)14-25)24(2)13-17-7-3-4-9-21-17/h3-4,7,9-11,16,18-19H,5-6,8,12-14H2,1-2H3/t16-,18+,19?/m1/s1.
What are the key properties of (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
(3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 337.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-methyl-2-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 127021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).