(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole

C20H29N3O — CID 56913069

IUPAC(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1cc(CC)ncn1
InChIInChI=1S/C20H29N3O/c1-3-5-10-19(24-20-11-18(4-2)21-15-22-20)14-23-12-16-8-6-7-9-17(16)13-23/h3,6-7,11,15-17,19H,1,4-5,8-10,12-14H2,2H3/t16-,17+,19?
InChIKeyANQUIYXBILMOHE-JJTKIYQPSA-N
MW327.47 g/mol
LogP3.65
Rot. Bonds8

About (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56913069) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56913069
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1cc(CC)ncn1
InChIInChI=1S/C20H29N3O/c1-3-5-10-19(24-20-11-18(4-2)21-15-22-20)14-23-12-16-8-6-7-9-17(16)13-23/h3,6-7,11,15-17,19H,1,4-5,8-10,12-14H2,2H3/t16-,17+,19?
InChIKeyANQUIYXBILMOHE-JJTKIYQPSA-N
XLogP3.65
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{2-[(2-Methyl-6-propylpyrimidin-4-YL)oxy]hex-5-EN-1-YL}-1,4-oxazepane
CID 56911639
(3aR*,7aS*)-2-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56900667
4-Ethoxy-6-[1-fluoro-1-(6-methylcyclohexa-1,3-dien-1-yl)ethyl]pyrimidine
CID 163953667
(3S,8S)-3-[[6-(1-fluoroethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170367530
Ethane;4-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine
CID 176691022
4-[(4,4-Difluorocyclohexyl)methoxy]-6-ethylpyrimidine;ethane
CID 177057544
4-Cyclopropyl-6-[(1,1,1-trifluoropropan-2-yl)oxy]pyrimidine
CID 126954441
4-Cyclopropyl-6-[(4,4-difluorocyclohexyl)oxy]pyrimidine
CID 126954443
4-(2-Fluoropropoxy)-6-propan-2-ylpyrimidine
CID 165072288
4-(2,2-Difluoropropoxy)-6-propan-2-ylpyrimidine
CID 165072289
4-[(4,4-Difluorocyclohexyl)methoxy]-6-ethylpyrimidine
CID 177057545
4-But-2-ynoxy-6-(cyclohexylmethyl)pyrimidine
CID 11644433

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 56913069) is (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole is C=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1cc(CC)ncn1.
What is the InChIKey of (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is ANQUIYXBILMOHE-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H29N3O/c1-3-5-10-19(24-20-11-18(4-2)21-15-22-20)14-23-12-16-8-6-7-9-17(16)13-23/h3,6-7,11,15-17,19H,1,4-5,8-10,12-14H2,2H3/t16-,17+,19?.
What are the key properties of (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 327.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-(6-ethylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56913069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).