(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H22N4O — CID 141392145

IUPAC(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)ncn2)c1
InChIInChI=1S/C18H22N4O/c1-23-15-6-2-4-13(8-15)16-9-18(21-12-20-16)22-10-14-5-3-7-19-17(14)11-22/h2,4,6,8-9,12,14,17,19H,3,5,7,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyDRPDRMCEFYWDGV-PBHICJAKSA-N
MW310.40 g/mol
LogP2.34
Rot. Bonds3

About (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 141392145) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID141392145
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)ncn2)c1
InChIInChI=1S/C18H22N4O/c1-23-15-6-2-4-13(8-15)16-9-18(21-12-20-16)22-10-14-5-3-7-19-17(14)11-22/h2,4,6,8-9,12,14,17,19H,3,5,7,10-11H2,1H3/t14-,17+/m1/s1
InChIKeyDRPDRMCEFYWDGV-PBHICJAKSA-N
XLogP2.34
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-(3-methoxyphenyl)pyrimidin-2-amine;trihydrochloride
CID 66741007
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(3-fluorophenyl)pyrimidin-2-amine
CID 11347519
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(3,3-dimethylbutyl)pyrimidin-4-amine
CID 67156861
4-(3-methoxyphenyl)-6-methylpyrimidine
CID 58973518
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 154920719
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3-methoxyphenyl)ethanone
CID 102680378
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(4-nitrophenyl)pyrimidin-2-amine
CID 11484581
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 141392145) is (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1cccc(-c2cc(N3C[C@H]4CCCN[C@H]4C3)ncn2)c1.
What is the InChIKey of (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is DRPDRMCEFYWDGV-PBHICJAKSA-N. The full InChI is InChI=1S/C18H22N4O/c1-23-15-6-2-4-13(8-15)16-9-18(21-12-20-16)22-10-14-5-3-7-19-17(14)11-22/h2,4,6,8-9,12,14,17,19H,3,5,7,10-11H2,1H3/t14-,17+/m1/s1.
What are the key properties of (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 310.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[6-(3-methoxyphenyl)pyrimidin-4-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 141392145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).