(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine

C16H23NO2 — CID 22806491

IUPAC(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine
SMILESCOc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1OC2(C)C
InChIInChI=1S/C16H23NO2/c1-16(2)14-6-5-11(18-4)9-12(14)13-10-17(3)8-7-15(13)19-16/h5-6,9,13,15H,7-8,10H2,1-4H3/t13-,15-/m1/s1
InChIKeyLKEFXJOMQHNOTO-UKRRQHHQSA-N
MW261.37 g/mol
LogP2.75
Rot. Bonds1

About (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine

(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine (PubChem CID 22806491) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine
PubChem CID22806491
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine
SMILESCOc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1OC2(C)C
InChIInChI=1S/C16H23NO2/c1-16(2)14-6-5-11(18-4)9-12(14)13-10-17(3)8-7-15(13)19-16/h5-6,9,13,15H,7-8,10H2,1-4H3/t13-,15-/m1/s1
InChIKeyLKEFXJOMQHNOTO-UKRRQHHQSA-N
XLogP2.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine with MolForge

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Related Compounds

3-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrrolidine
CID 178102600
(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
CID 22806504
9-methoxy-3-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[c][2,7]naphthyridine
CID 84627031
3-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-1-methylpiperidine
CID 178102694
4-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)-1-methylpiperidine
CID 178102409
7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 122468703
(1R)-5-methoxy-1,3,3-trimethyl-1H-2-benzofuran
CID 166439561
(1S)-6-methoxy-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837765
6-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950918
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
5-methoxy-3-methyl-3-(1-methylpiperidin-4-yl)-1,2-dihydroindole
CID 169244448

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine?
The IUPAC name of (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine (CID 22806491) is (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine.
What is the SMILES notation for (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine?
The canonical SMILES for (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine is COc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1OC2(C)C.
What is the InChIKey of (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine?
The InChIKey is LKEFXJOMQHNOTO-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)14-6-5-11(18-4)9-12(14)13-10-17(3)8-7-15(13)19-16/h5-6,9,13,15H,7-8,10H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine?
(4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine has a molecular weight of 261.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-9-methoxy-2,6,6-trimethyl-3,4,4a,10b-tetrahydro-1H-isochromeno[4,3-c]pyridine is sourced from PubChem (CID 22806491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).