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

C19H27N3O — CID 56900667

IUPAC(3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ccnc(C)n1
InChIInChI=1S/C19H27N3O/c1-3-4-9-18(23-19-10-11-20-15(2)21-19)14-22-12-16-7-5-6-8-17(16)13-22/h3,5-6,10-11,16-18H,1,4,7-9,12-14H2,2H3/t16-,17+,18?
InChIKeyXIXRRUUFYFRKAC-JWTNVVGKSA-N
MW313.45 g/mol
LogP3.40
Rot. Bonds7

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

(3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56900667) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56900667
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name(3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESC=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ccnc(C)n1
InChIInChI=1S/C19H27N3O/c1-3-4-9-18(23-19-10-11-20-15(2)21-19)14-22-12-16-7-5-6-8-17(16)13-22/h3,5-6,10-11,16-18H,1,4,7-9,12-14H2,2H3/t16-,17+,18?
InChIKeyXIXRRUUFYFRKAC-JWTNVVGKSA-N
XLogP3.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.40
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-(6-{[1-(Pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidin-4-yl)morpholine
CID 56887084
(3aR*,7aS*)-2-[2-(pyrimidin-2-yloxy)hex-5-en-1-yl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56893517
(3aR*,7aS*)-2-{2-[(6-ethylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56913069
4-methoxy-2-[(2S)-1-pyrrolidin-1-ylhex-5-en-2-yl]oxypyrimidine
CID 95215278
4-Methoxy-2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyrimidine
CID 56753899
(3aR*,7aS*)-2-(6-methoxy-4-pyrimidinyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56887854
(3aR*,7aS*)-2-(4-methoxy-2-pyrimidinyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56900164
4-(1,5-Ditert-butylpyrrolidin-3-yl)oxypyrimidine
CID 58849832
4-(1,5-Diethylpyrrolidin-3-yl)oxypyrimidine
CID 68222223
4-(1-Tert-butyl-5-ethylpyrrolidin-3-yl)oxypyrimidine
CID 68404782
5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine
CID 143499619
4-methoxy-2-[[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]methyl]pyrimidine
CID 144515495

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 56900667) is (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole is C=CCCC(CN1C[C@H]2CC=CC[C@H]2C1)Oc1ccnc(C)n1.
What is the InChIKey of (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is XIXRRUUFYFRKAC-JWTNVVGKSA-N. The full InChI is InChI=1S/C19H27N3O/c1-3-4-9-18(23-19-10-11-20-15(2)21-19)14-22-12-16-7-5-6-8-17(16)13-22/h3,5-6,10-11,16-18H,1,4,7-9,12-14H2,2H3/t16-,17+,18?.
What are the key properties of (3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[2-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 313.45 g/mol, XLogP of 3.40, 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-(2-methylpyrimidin-4-yl)oxyhex-5-enyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56900667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).