(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

C19H26N4O2 — CID 118778574

IUPAC(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
SMILESCO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1ncc(C)[nH]1)CC2
InChIInChI=1S/C19H26N4O2/c1-14-12-21-17(22-14)13-23-10-8-19(24-2)7-6-15(11-16(19)23)25-18-5-3-4-9-20-18/h3-5,9,12,15-16H,6-8,10-11,13H2,1-2H3,(H,21,22)/t15-,16-,19+/m0/s1
InChIKeyIPWOHOSXXQWUCT-TXPKVOOTSA-N
MW342.44 g/mol
LogP2.70
Rot. Bonds5

About (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

(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 (PubChem CID 118778574) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118778574
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(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
SMILESCO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1ncc(C)[nH]1)CC2
InChIInChI=1S/C19H26N4O2/c1-14-12-21-17(22-14)13-23-10-8-19(24-2)7-6-15(11-16(19)23)25-18-5-3-4-9-20-18/h3-5,9,12,15-16H,6-8,10-11,13H2,1-2H3,(H,21,22)/t15-,16-,19+/m0/s1
InChIKeyIPWOHOSXXQWUCT-TXPKVOOTSA-N
XLogP2.70
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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-1,2,4-triazol-3-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118785675
(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)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119074171
5-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 156609611
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-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 119060719
5-[[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069219
(3aR,6S,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119072940

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12CC[C@H](Oc3ccccn3)C[C@@H]1N(Cc1ncc(C)[nH]1)CC2.
What is the InChIKey of (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?
The InChIKey is IPWOHOSXXQWUCT-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-12-21-17(22-14)13-23-10-8-19(24-2)7-6-15(11-16(19)23)25-18-5-3-4-9-20-18/h3-5,9,12,15-16H,6-8,10-11,13H2,1-2H3,(H,21,22)/t15-,16-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118778574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).