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

C18H26N2O4 — CID 119060536

IUPAC1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C18H26N2O4/c1-22-12-7-17(21)20-11-9-18(23-2)8-6-14(13-15(18)20)24-16-5-3-4-10-19-16/h3-5,10,14-15H,6-9,11-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyAPNQUPNFGRQAMU-RVKKMQEKSA-N
MW334.42 g/mol
LogP2.04
Rot. Bonds6

About 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

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 (PubChem CID 119060536) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 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]-3-methoxypropan-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]-3-methoxypropan-1-one
PubChem CID119060536
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C18H26N2O4/c1-22-12-7-17(21)20-11-9-18(23-2)8-6-14(13-15(18)20)24-16-5-3-4-10-19-16/h3-5,10,14-15H,6-9,11-13H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyAPNQUPNFGRQAMU-RVKKMQEKSA-N
XLogP2.04
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.04
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]-3-methoxypropan-1-one with MolForge

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Related Compounds

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
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
[(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,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
(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
(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)-3a-methoxy-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119070726

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]-3-methoxypropan-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]-3-methoxypropan-1-one (CID 119060536) is 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.
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]-3-methoxypropan-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]-3-methoxypropan-1-one is COCCC(=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]-3-methoxypropan-1-one?
The InChIKey is APNQUPNFGRQAMU-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-22-12-7-17(21)20-11-9-18(23-2)8-6-14(13-15(18)20)24-16-5-3-4-10-19-16/h3-5,10,14-15H,6-9,11-13H2,1-2H3/t14-,15+,18-/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]-3-methoxypropan-1-one?
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 has a molecular weight of 334.42 g/mol, XLogP of 2.04, 6 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]-3-methoxypropan-1-one is sourced from PubChem (CID 119060536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).