(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

C19H26N4O2 — CID 119066772

IUPAC(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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(Cc1cncn1C)CC2
InChIInChI=1S/C19H26N4O2/c1-22-14-20-12-15(22)13-23-10-8-19(24-2)7-6-16(11-17(19)23)25-18-5-3-4-9-21-18/h3-5,9,12,14,16-17H,6-8,10-11,13H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyYFDRTCJALRZHJW-JENIJYKNSA-N
MW342.44 g/mol
LogP2.41
Rot. Bonds5

About (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole

(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119066772) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119066772
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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(Cc1cncn1C)CC2
InChIInChI=1S/C19H26N4O2/c1-22-14-20-12-15(22)13-23-10-8-19(24-2)7-6-16(11-17(19)23)25-18-5-3-4-9-21-18/h3-5,9,12,14,16-17H,6-8,10-11,13H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyYFDRTCJALRZHJW-JENIJYKNSA-N
XLogP2.41
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119066772) is (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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-[(3-methylimidazol-4-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(Cc1cncn1C)CC2.
What is the InChIKey of (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is YFDRTCJALRZHJW-JENIJYKNSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-14-20-12-15(22)13-23-10-8-19(24-2)7-6-16(11-17(19)23)25-18-5-3-4-9-21-18/h3-5,9,12,14,16-17H,6-8,10-11,13H2,1-2H3/t16-,17-,19+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-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 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119066772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).