(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole

C18H25N3O — CID 56893517

IUPAC(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ncccn1
InChIInChI=1S/C18H25N3O/c1-2-3-9-17(22-18-19-10-6-11-20-18)14-21-12-15-7-4-5-8-16(15)13-21/h2,4-6,10-11,15-17H,1,3,7-9,12-14H2/t15-,16+,17?
InChIKeyYAYYEQOIBDNFRK-SJPCQFCGSA-N
MW299.42 g/mol
LogP3.09
Rot. Bonds7

About (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56893517) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56893517
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ncccn1
InChIInChI=1S/C18H25N3O/c1-2-3-9-17(22-18-19-10-6-11-20-18)14-21-12-15-7-4-5-8-16(15)13-21/h2,4-6,10-11,15-17H,1,3,7-9,12-14H2/t15-,16+,17?
InChIKeyYAYYEQOIBDNFRK-SJPCQFCGSA-N
XLogP3.09
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 56893517) is (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole is C=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ncccn1.
What is the InChIKey of (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is YAYYEQOIBDNFRK-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H25N3O/c1-2-3-9-17(22-18-19-10-6-11-20-18)14-21-12-15-7-4-5-8-16(15)13-21/h2,4-6,10-11,15-17H,1,3,7-9,12-14H2/t15-,16+,17?.
What are the key properties of (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 299.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-pyrimidin-2-yloxyhex-5-enyl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56893517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).