[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol

C15H20N2O — CID 162367562

IUPAC[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol
SMILESC[C@@H]1C=C[C@@H]2CN(c3ccccc3)C[C@@]2(CO)N1
InChIInChI=1S/C15H20N2O/c1-12-7-8-13-9-17(10-15(13,11-18)16-12)14-5-3-2-4-6-14/h2-8,12-13,16,18H,9-11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyZZJCEWYOABBOHO-NFAWXSAZSA-N
MW244.34 g/mol
LogP1.40
Rot. Bonds2

About [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol

[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol (PubChem CID 162367562) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol.

Molecular Properties

Compound Name[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol
PubChem CID162367562
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol
SMILESC[C@@H]1C=C[C@@H]2CN(c3ccccc3)C[C@@]2(CO)N1
InChIInChI=1S/C15H20N2O/c1-12-7-8-13-9-17(10-15(13,11-18)16-12)14-5-3-2-4-6-14/h2-8,12-13,16,18H,9-11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyZZJCEWYOABBOHO-NFAWXSAZSA-N
XLogP1.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol with MolForge

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Related Compounds

(3S,4S)-3,4-dimethyl-1-phenylpyrrolidin-3-ol
CID 11745454
3-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 105435865
ethane;4-methyl-1-phenylpiperidine
CID 143180672
ethane;1-ethyl-2,6-dimethyl-4-phenylpiperazine
CID 144929844
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
(3-phenyl-1,3-oxazolidin-5-yl)methanol
CID 67931744
[1-[[(1-phenylpyrrolidin-3-yl)amino]methyl]cyclopropyl]methanol
CID 122568409
2,6-dimethyl-4-phenyl-1-propan-2-ylpiperazine
CID 166503562
(4S)-1-phenylimidazolidine-4-carboxylic acid
CID 166481932
N-[(2-methylcyclopropyl)methyl]-1-phenylpiperidin-4-amine
CID 103779083
2-[3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 155974489
[(3S)-3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidin-3-yl]methanol
CID 97130641

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol?
The IUPAC name of [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol (CID 162367562) is [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol.
What is the SMILES notation for [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol?
The canonical SMILES for [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol is C[C@@H]1C=C[C@@H]2CN(c3ccccc3)C[C@@]2(CO)N1.
What is the InChIKey of [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol?
The InChIKey is ZZJCEWYOABBOHO-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-7-8-13-9-17(10-15(13,11-18)16-12)14-5-3-2-4-6-14/h2-8,12-13,16,18H,9-11H2,1H3/t12-,13-,15+/m1/s1.
What are the key properties of [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol?
[(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol has a molecular weight of 244.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7aS)-2-methyl-6-phenyl-2,4a,5,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-7a-yl]methanol is sourced from PubChem (CID 162367562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).