(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

C22H27NO2 — CID 18603943

IUPAC(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
SMILESCCCN1CCC[C@H]2c3cc(OCc4ccccc4)ccc3OC[C@@H]21
InChIInChI=1S/C22H27NO2/c1-2-12-23-13-6-9-19-20-14-18(10-11-22(20)25-16-21(19)23)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,19,21H,2,6,9,12-13,15-16H2,1H3/t19-,21-/m0/s1
InChIKeyADFTWMSFYOFXTG-FPOVZHCZSA-N
MW337.46 g/mol
LogP4.62
Rot. Bonds5

About (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine

(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine (PubChem CID 18603943) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
PubChem CID18603943
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
SMILESCCCN1CCC[C@H]2c3cc(OCc4ccccc4)ccc3OC[C@@H]21
InChIInChI=1S/C22H27NO2/c1-2-12-23-13-6-9-19-20-14-18(10-11-22(20)25-16-21(19)23)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,19,21H,2,6,9,12-13,15-16H2,1H3/t19-,21-/m0/s1
InChIKeyADFTWMSFYOFXTG-FPOVZHCZSA-N
XLogP4.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine with MolForge

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Related Compounds

(4aR,10bS)-9-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603956
(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol;hydrochloride
CID 18603840
(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-8-ol
CID 14151624
(4aR,10bR)-4-butyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 14151592
(4aR,10bS)-4-butyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine;hydrochloride
CID 18603878
4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-10-ol
CID 14151617
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate
CID 14151636
3-[(6-methyl-3-pyridinyl)oxy]-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 19991535
6-ethoxy-3-(3-methylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-ol
CID 82187138
2-(6-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 11948118
(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrothiochromeno[3,4-b]pyridine
CID 18603883

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The IUPAC name of (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine (CID 18603943) is (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine.
What is the SMILES notation for (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The canonical SMILES for (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine is CCCN1CCC[C@H]2c3cc(OCc4ccccc4)ccc3OC[C@@H]21.
What is the InChIKey of (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
The InChIKey is ADFTWMSFYOFXTG-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-12-23-13-6-9-19-20-14-18(10-11-22(20)25-16-21(19)23)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,19,21H,2,6,9,12-13,15-16H2,1H3/t19-,21-/m0/s1.
What are the key properties of (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine?
(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine has a molecular weight of 337.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine is sourced from PubChem (CID 18603943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).