1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one

C19H28N2O4 — CID 119065857

IUPAC1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C19H28N2O4/c1-18(2,23-3)17(22)21-12-10-19(24-4)9-8-14(13-15(19)21)25-16-7-5-6-11-20-16/h5-7,11,14-15H,8-10,12-13H2,1-4H3/t14-,15+,19-/m1/s1
InChIKeyVIDIEKUTUQHXMQ-ZRGWGRIASA-N
MW348.44 g/mol
LogP2.42
Rot. Bonds5

About 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one

1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 119065857) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID119065857
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C19H28N2O4/c1-18(2,23-3)17(22)21-12-10-19(24-4)9-8-14(13-15(19)21)25-16-7-5-6-11-20-16/h5-7,11,14-15H,8-10,12-13H2,1-4H3/t14-,15+,19-/m1/s1
InChIKeyVIDIEKUTUQHXMQ-ZRGWGRIASA-N
XLogP2.42
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2-fluorophenyl)methanone
CID 119059447
1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-methoxypropan-1-one
CID 119060536
1-[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 119072405
1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 119068605
(3aR,6R,7aS)-3a-methoxy-1-[(3-methylpyrazin-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118780055
5-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrimidin-2-amine
CID 118785595
(3aR,6S,7aS)-3a-methoxy-1-[(5-methyl-1H-imidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118778574
2-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-6-methylpyridin-3-ol
CID 156607786
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066772
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
(3aR,6S,7aS)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119069516

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one (CID 119065857) is 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12.
What is the InChIKey of 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is VIDIEKUTUQHXMQ-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,23-3)17(22)21-12-10-19(24-4)9-8-14(13-15(19)21)25-16-7-5-6-11-20-16/h5-7,11,14-15H,8-10,12-13H2,1-4H3/t14-,15+,19-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 119065857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).