(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H22N2 — CID 66771891

IUPAC(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC[C@@H](c1ccccc1)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C15H22N2/c1-12(13-6-3-2-4-7-13)17-10-14-8-5-9-16-15(14)11-17/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyBEFHCEQPTPSBSB-CFVMTHIKSA-N
MW230.36 g/mol
LogP2.43
Rot. Bonds2

About (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 66771891) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID66771891
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC[C@@H](c1ccccc1)N1C[C@H]2CCCN[C@H]2C1
InChIInChI=1S/C15H22N2/c1-12(13-6-3-2-4-7-13)17-10-14-8-5-9-16-15(14)11-17/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+,15-/m0/s1
InChIKeyBEFHCEQPTPSBSB-CFVMTHIKSA-N
XLogP2.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
(4aS,7aS)-6-[1-(4-propan-2-yloxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678943
(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678792
6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678696
(4aS,7aS)-6-[1-(2-methoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678927
(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678797
6-(1-naphthalen-1-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678358
(4aS,7aS)-6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678911
6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678537
6-[1-(2-ethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678293
(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678958

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 66771891) is (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C[C@@H](c1ccccc1)N1C[C@H]2CCCN[C@H]2C1.
What is the InChIKey of (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BEFHCEQPTPSBSB-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(13-6-3-2-4-7-13)17-10-14-8-5-9-16-15(14)11-17/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+,15-/m0/s1.
What are the key properties of (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 230.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 66771891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).