[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone

C17H22N2O2 — CID 102680031

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccccc2C1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H22N2O2/c20-17(19-9-13-5-3-7-18-15(13)10-19)14-8-12-4-1-2-6-16(12)21-11-14/h1-2,4,6,13-15,18H,3,5,7-11H2/t13-,14?,15+/m0/s1
InChIKeyPRYMVBIELSKPHX-ZHDDOTHNSA-N
MW286.37 g/mol
LogP1.45
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone (PubChem CID 102680031) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
PubChem CID102680031
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
SMILESO=C(C1COc2ccccc2C1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H22N2O2/c20-17(19-9-13-5-3-7-18-15(13)10-19)14-8-12-4-1-2-6-16(12)21-11-14/h1-2,4,6,13-15,18H,3,5,7-11H2/t13-,14?,15+/m0/s1
InChIKeyPRYMVBIELSKPHX-ZHDDOTHNSA-N
XLogP1.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone with MolForge

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Related Compounds

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107127326
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
(3R)-1-(3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxylic acid
CID 81126614
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
3,4-dihydro-2H-chromen-3-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 22578087
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-4-yl)methanone
CID 102679573
3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900916
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(oxan-3-yl)methanone
CID 102680401
(3S,4S)-1-(3,4-dihydro-2H-chromene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951813
(4-benzoylpiperazin-1-yl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methanone
CID 51925423
3,4-dihydro-2H-chromen-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 134022339

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone (CID 102680031) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone is O=C(C1COc2ccccc2C1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
The InChIKey is PRYMVBIELSKPHX-ZHDDOTHNSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(19-9-13-5-3-7-18-15(13)10-19)14-8-12-4-1-2-6-16(12)21-11-14/h1-2,4,6,13-15,18H,3,5,7-11H2/t13-,14?,15+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone has a molecular weight of 286.37 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone is sourced from PubChem (CID 102680031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).