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

C16H23N3O4 — CID 119066080

IUPAC[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cncnc1)CC2
InChIInChI=1S/C16H23N3O4/c1-22-16-3-2-13(23-7-6-20)8-14(16)19(5-4-16)15(21)12-9-17-11-18-10-12/h9-11,13-14,20H,2-8H2,1H3/t13-,14-,16+/m0/s1
InChIKeyLTOFIWKWAAWPGT-OFQRWUPVSA-N
MW321.38 g/mol
LogP0.64
Rot. Bonds5

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

[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 119066080) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
PubChem CID119066080
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cncnc1)CC2
InChIInChI=1S/C16H23N3O4/c1-22-16-3-2-13(23-7-6-20)8-14(16)19(5-4-16)15(21)12-9-17-11-18-10-12/h9-11,13-14,20H,2-8H2,1H3/t13-,14-,16+/m0/s1
InChIKeyLTOFIWKWAAWPGT-OFQRWUPVSA-N
XLogP0.64
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(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
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
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-hydroxy-2-methyl-4-pyridinyl)methanone
CID 118786534
1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
CID 118771801
2-[[(3aR,6R,7aS)-3a-methoxy-1-(pyridine-4-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118775845
1-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methyl-2-phenylpropan-1-one
CID 119070784
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
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[4-(aminomethyl)phenyl]methanone
CID 118782946
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1H-imidazol-5-yl)methanone
CID 119070558
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,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 118768700
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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone (CID 119066080) is [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cncnc1)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone?
The InChIKey is LTOFIWKWAAWPGT-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-22-16-3-2-13(23-7-6-20)8-14(16)19(5-4-16)15(21)12-9-17-11-18-10-12/h9-11,13-14,20H,2-8H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone?
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 321.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 119066080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).