(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine

C14H20N2O — CID 92569414

IUPAC(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
SMILESCOc1ccc([C@]23CCCN2CCCN3)cc1
InChIInChI=1S/C14H20N2O/c1-17-13-6-4-12(5-7-13)14-8-2-10-16(14)11-3-9-15-14/h4-7,15H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyPMGLPQRIWNNHRB-AWEZNQCLSA-N
MW232.33 g/mol
LogP1.94
Rot. Bonds2

About (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine

(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine (PubChem CID 92569414) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Name(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
PubChem CID92569414
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
SMILESCOc1ccc([C@]23CCCN2CCCN3)cc1
InChIInChI=1S/C14H20N2O/c1-17-13-6-4-12(5-7-13)14-8-2-10-16(14)11-3-9-15-14/h4-7,15H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeyPMGLPQRIWNNHRB-AWEZNQCLSA-N
XLogP1.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8aS)-8a-(4-fluorophenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
CID 92569416
4-(4-methoxyphenyl)-4-pyrrolidin-1-ylpiperidine
CID 82301932
1-[1-(4-methoxyphenyl)cyclohexyl]piperidine;hydrochloride
CID 71750128
1-[1-[2-(4-methoxyphenyl)ethynyl]cyclopropyl]piperidine
CID 101456771
2-(4-methoxyphenyl)-2-methylpiperidin-3-ol
CID 115032686
2-[1-(4-methoxyphenyl)cyclopropyl]pyrrolidine
CID 83910096
1-methoxy-4-[1,2,2-tris(4-methoxyphenyl)cyclopropyl]benzene
CID 12846256
1-methoxy-4-(1,2,2-trimethylcyclopentyl)benzene
CID 11252954
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
(4-methoxyphenyl)-(1-piperidin-1-ylcyclopentyl)methanone
CID 79057208
4-(6-methoxynaphthalen-2-yl)piperidin-4-ol;hydrochloride
CID 142647916
2-(5-methoxy-2-pyrrolidin-1-ylphenyl)-2-methylpyrrolidine
CID 117405565

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The IUPAC name of (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine (CID 92569414) is (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The canonical SMILES for (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine is COc1ccc([C@]23CCCN2CCCN3)cc1.
What is the InChIKey of (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
The InChIKey is PMGLPQRIWNNHRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O/c1-17-13-6-4-12(5-7-13)14-8-2-10-16(14)11-3-9-15-14/h4-7,15H,2-3,8-11H2,1H3/t14-/m0/s1.
What are the key properties of (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine?
(8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine has a molecular weight of 232.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(4-methoxyphenyl)-2,3,4,6,7,8-hexahydro-1H-pyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 92569414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).