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

C22H28N2O3 — CID 119073155

IUPAC(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1
InChIInChI=1S/C22H28N2O3/c1-25-18-7-5-6-17(14-18)16-24-13-11-22(26-2)10-9-19(15-20(22)24)27-21-8-3-4-12-23-21/h3-8,12,14,19-20H,9-11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyQMYBGKLEZQOXRI-JAXLGGSGSA-N
MW368.48 g/mol
LogP3.68
Rot. Bonds6

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

(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119073155) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119073155
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCOc1cccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1
InChIInChI=1S/C22H28N2O3/c1-25-18-7-5-6-17(14-18)16-24-13-11-22(26-2)10-9-19(15-20(22)24)27-21-8-3-4-12-23-21/h3-8,12,14,19-20H,9-11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1
InChIKeyQMYBGKLEZQOXRI-JAXLGGSGSA-N
XLogP3.68
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(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
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
6-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-1-methylindole
CID 156607790
(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,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
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)-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
(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119071036
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)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-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (CID 119073155) is (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is COc1cccc(CN2CC[C@]3(OC)CC[C@H](Oc4ccccn4)C[C@H]23)c1.
What is the InChIKey of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is QMYBGKLEZQOXRI-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-25-18-7-5-6-17(14-18)16-24-13-11-22(26-2)10-9-19(15-20(22)24)27-21-8-3-4-12-23-21/h3-8,12,14,19-20H,9-11,13,15-16H2,1-2H3/t19-,20-,22+/m0/s1.
What are the key properties of (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 368.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119073155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).