(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C17H26N4 — CID 97409928

IUPAC(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(N2C[C@H]3CCC[C@@H](CN4CCCC4)[C@H]3C2)nc1
InChIInChI=1S/C17H26N4/c1-2-10-20(9-1)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,1-3,5-6,9-13H2/t14-,15+,16+/m0/s1
InChIKeyMYCPZKRETXCWLJ-ARFHVFGLSA-N
MW286.42 g/mol
LogP2.42
Rot. Bonds3

About (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 97409928) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID97409928
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(N2C[C@H]3CCC[C@@H](CN4CCCC4)[C@H]3C2)nc1
InChIInChI=1S/C17H26N4/c1-2-10-20(9-1)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,1-3,5-6,9-13H2/t14-,15+,16+/m0/s1
InChIKeyMYCPZKRETXCWLJ-ARFHVFGLSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 97409928) is (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnc(N2C[C@H]3CCC[C@@H](CN4CCCC4)[C@H]3C2)nc1.
What is the InChIKey of (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is MYCPZKRETXCWLJ-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H26N4/c1-2-10-20(9-1)11-14-5-3-6-15-12-21(13-16(14)15)17-18-7-4-8-19-17/h4,7-8,14-16H,1-3,5-6,9-13H2/t14-,15+,16+/m0/s1.
What are the key properties of (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 286.42 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-pyrimidin-2-yl-4-(pyrrolidin-1-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 97409928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).