(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C16H24N2O3 — CID 118791136

IUPAC(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1cccnc1CN1CC[C@]2(OC)CC[C@H](O)C[C@H]12
InChIInChI=1S/C16H24N2O3/c1-20-14-4-3-8-17-13(14)11-18-9-7-16(21-2)6-5-12(19)10-15(16)18/h3-4,8,12,15,19H,5-7,9-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyOJSLMVSIRZYMNT-VBNZEHGJSA-N
MW292.38 g/mol
LogP1.59
Rot. Bonds4

About (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118791136) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118791136
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1cccnc1CN1CC[C@]2(OC)CC[C@H](O)C[C@H]12
InChIInChI=1S/C16H24N2O3/c1-20-14-4-3-8-17-13(14)11-18-9-7-16(21-2)6-5-12(19)10-15(16)18/h3-4,8,12,15,19H,5-7,9-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyOJSLMVSIRZYMNT-VBNZEHGJSA-N
XLogP1.59
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Launch Full Analysis

Related Compounds

3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 156607692
(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119065530
(3aR,6R,7aS)-3a-methoxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118784992
(3aR,6S,7aS)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119064553
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118795535
(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
(3aR,6R,7aS)-1-[(1-ethylbenzimidazol-2-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 118764868
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(2-methoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118789619
3-[[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1-methylquinolin-2-one
CID 118761464
(3aR,6R,7aS)-3a-methoxy-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119063914
5-[[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 118779946
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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118791136) is (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COc1cccnc1CN1CC[C@]2(OC)CC[C@H](O)C[C@H]12.
What is the InChIKey of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is OJSLMVSIRZYMNT-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-14-4-3-8-17-13(14)11-18-9-7-16(21-2)6-5-12(19)10-15(16)18/h3-4,8,12,15,19H,5-7,9-11H2,1-2H3/t12-,15-,16+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 292.38 g/mol, XLogP of 1.59, 4 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-[(3-methoxy-2-pyridinyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).