6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione

C16H25N3O5 — CID 118770629

IUPAC6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1cc(=O)[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C16H25N3O5/c1-23-16-3-2-12(24-7-6-20)9-13(16)19(5-4-16)10-11-8-14(21)18-15(22)17-11/h8,12-13,20H,2-7,9-10H2,1H3,(H2,17,18,21,22)/t12-,13-,16+/m0/s1
InChIKeyYIEBDOZOOVROLC-HEHGZKQESA-N
MW339.39 g/mol
LogP-0.42
Rot. Bonds6

About 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 118770629) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID118770629
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1cc(=O)[nH]c(=O)[nH]1)CC2
InChIInChI=1S/C16H25N3O5/c1-23-16-3-2-12(24-7-6-20)9-13(16)19(5-4-16)10-11-8-14(21)18-15(22)17-11/h8,12-13,20H,2-7,9-10H2,1H3,(H2,17,18,21,22)/t12-,13-,16+/m0/s1
InChIKeyYIEBDOZOOVROLC-HEHGZKQESA-N
XLogP-0.42
TPSA107.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119070112
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
2-[[(3aR,6S,7aS)-1-[(4-chloro-2-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119062522
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119066775
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119074741
2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119064792
2-[[(3aR,6S,7aS)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119071831
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
CID 118790718
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118786967
2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 156608996
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
CID 119066080
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 119067303

Frequently Asked Questions

What is the IUPAC name of 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione (CID 118770629) is 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1cc(=O)[nH]c(=O)[nH]1)CC2.
What is the InChIKey of 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is YIEBDOZOOVROLC-HEHGZKQESA-N. The full InChI is InChI=1S/C16H25N3O5/c1-23-16-3-2-12(24-7-6-20)9-13(16)19(5-4-16)10-11-8-14(21)18-15(22)17-11/h8,12-13,20H,2-7,9-10H2,1H3,(H2,17,18,21,22)/t12-,13-,16+/m0/s1.
What are the key properties of 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 339.39 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118770629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).