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

C21H30N4O2 — CID 119071036

IUPAC(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C21H30N4O2/c1-3-12-24-14-11-22-19(24)16-25-13-9-21(26-2)8-7-17(15-18(21)25)27-20-6-4-5-10-23-20/h4-6,10-11,14,17-18H,3,7-9,12-13,15-16H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyVZDCAIIONCVELO-LVCYWYKZSA-N
MW370.50 g/mol
LogP3.28
Rot. Bonds7

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

(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole (PubChem CID 119071036) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
PubChem CID119071036
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
SMILESCCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12
InChIInChI=1S/C21H30N4O2/c1-3-12-24-14-11-22-19(24)16-25-13-9-21(26-2)8-7-17(15-18(21)25)27-20-6-4-5-10-23-20/h4-6,10-11,14,17-18H,3,7-9,12-13,15-16H2,1-2H3/t17-,18+,21-/m1/s1
InChIKeyVZDCAIIONCVELO-LVCYWYKZSA-N
XLogP3.28
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-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,6R,7aS)-3a,6-dimethoxy-1-[(1-propylimidazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119069058
(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)-1-[(2,4-dimethoxyphenyl)methyl]-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119072940
6-[(3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl)methyl]-1-methylindole
CID 156607790
(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,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
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
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
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]-2-methoxy-2-methylpropan-1-one
CID 119065857

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The IUPAC name of (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) is (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is CCCn1ccnc1CN1CC[C@]2(OC)CC[C@@H](Oc3ccccn3)C[C@H]12.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
The InChIKey is VZDCAIIONCVELO-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-12-24-14-11-22-19(24)16-25-13-9-21(26-2)8-7-17(15-18(21)25)27-20-6-4-5-10-23-20/h4-6,10-11,14,17-18H,3,7-9,12-13,15-16H2,1-2H3/t17-,18+,21-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole?
(3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole has a molecular weight of 370.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-[(1-propylimidazol-2-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole is sourced from PubChem (CID 119071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).