[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate

C22H25NO3 — CID 14151636

IUPAC[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate
SMILESCCCN1CCC[C@@H]2c3cccc(OC(=O)c4ccccc4)c3OC[C@H]21
InChIInChI=1S/C22H25NO3/c1-2-13-23-14-7-11-17-18-10-6-12-20(21(18)25-15-19(17)23)26-22(24)16-8-4-3-5-9-16/h3-6,8-10,12,17,19H,2,7,11,13-15H2,1H3/t17-,19-/m1/s1
InChIKeyQEQRTYVEJLNRLB-IEBWSBKVSA-N
MW351.45 g/mol
LogP4.26
Rot. Bonds4

About [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate

[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate (PubChem CID 14151636) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate.

Molecular Properties

Compound Name[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate
PubChem CID14151636
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate
SMILESCCCN1CCC[C@@H]2c3cccc(OC(=O)c4ccccc4)c3OC[C@H]21
InChIInChI=1S/C22H25NO3/c1-2-13-23-14-7-11-17-18-10-6-12-20(21(18)25-15-19(17)23)26-22(24)16-8-4-3-5-9-16/h3-6,8-10,12,17,19H,2,7,11,13-15H2,1H3/t17-,19-/m1/s1
InChIKeyQEQRTYVEJLNRLB-IEBWSBKVSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aR,10bS)-4-butyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol
CID 18611368
(4aR,10bS)-7-bromo-10-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603889
(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
4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-10-ol
CID 14151617
(4aR,10bS)-4-butyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine;hydrochloride
CID 18603878
(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603943
(4aR,10bS)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-9-ol;hydrochloride
CID 18603840
[(4aR,10bR)-7-(2,2-dimethylpropanoyloxy)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-8-yl] 2,2-dimethylpropanoate;hydrobromide
CID 140590012
(4aR,10bS)-9-methoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603956
(4aR,10bR)-4-methyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-ol
CID 14151659
2-(1-propylpiperidin-2-yl)ethyl benzoate
CID 3060654

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate?
The IUPAC name of [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate (CID 14151636) is [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate.
What is the SMILES notation for [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate?
The canonical SMILES for [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate is CCCN1CCC[C@@H]2c3cccc(OC(=O)c4ccccc4)c3OC[C@H]21.
What is the InChIKey of [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate?
The InChIKey is QEQRTYVEJLNRLB-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-13-23-14-7-11-17-18-10-6-12-20(21(18)25-15-19(17)23)26-22(24)16-8-4-3-5-9-16/h3-6,8-10,12,17,19H,2,7,11,13-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate?
[(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate has a molecular weight of 351.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bR)-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-7-yl] benzoate is sourced from PubChem (CID 14151636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).