3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C21H27N3O3 — CID 156607692

IUPAC3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccccc1-c1ncc(CN2CCC3(OC)CCC(O)CC23)cn1
InChIInChI=1S/C21H27N3O3/c1-26-18-6-4-3-5-17(18)20-22-12-15(13-23-20)14-24-10-9-21(27-2)8-7-16(25)11-19(21)24/h3-6,12-13,16,19,25H,7-11,14H2,1-2H3
InChIKeyPMULIXRRALJEDA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.66
Rot. Bonds5

About 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 156607692) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID156607692
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCOc1ccccc1-c1ncc(CN2CCC3(OC)CCC(O)CC23)cn1
InChIInChI=1S/C21H27N3O3/c1-26-18-6-4-3-5-17(18)20-22-12-15(13-23-20)14-24-10-9-21(27-2)8-7-16(25)11-19(21)24/h3-6,12-13,16,19,25H,7-11,14H2,1-2H3
InChIKeyPMULIXRRALJEDA-UHFFFAOYSA-N
XLogP2.66
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 156607692) is 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is COc1ccccc1-c1ncc(CN2CCC3(OC)CCC(O)CC23)cn1.
What is the InChIKey of 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is PMULIXRRALJEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-18-6-4-3-5-17(18)20-22-12-15(13-23-20)14-24-10-9-21(27-2)8-7-16(25)11-19(21)24/h3-6,12-13,16,19,25H,7-11,14H2,1-2H3.
What are the key properties of 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 369.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methoxy-1-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 156607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).