[(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

C18H26N2O5 — CID 118786534

IUPAC[(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
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cc(C)ncc1O)CC2
InChIInChI=1S/C18H26N2O5/c1-12-9-14(15(22)11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21-22H,3-8,10H2,1-2H3/t13-,16-,18+/m0/s1
InChIKeyDYANMNPRPLGYNN-QANKJYHBSA-N
MW350.42 g/mol
LogP1.26
Rot. Bonds5

About [(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

[(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 (PubChem CID 118786534) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(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
PubChem CID118786534
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[(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
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cc(C)ncc1O)CC2
InChIInChI=1S/C18H26N2O5/c1-12-9-14(15(22)11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21-22H,3-8,10H2,1-2H3/t13-,16-,18+/m0/s1
InChIKeyDYANMNPRPLGYNN-QANKJYHBSA-N
XLogP1.26
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 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]-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
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
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
[(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
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
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylquinolin-4-yl)methanone
CID 119061079
[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 156608067
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-(pyridine-4-carbonyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]acetic acid
CID 118775845
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

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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone?
The IUPAC name of [(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) is [(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.
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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(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 is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(C(=O)c1cc(C)ncc1O)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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone?
The InChIKey is DYANMNPRPLGYNN-QANKJYHBSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12-9-14(15(22)11-19-12)17(23)20-6-5-18(24-2)4-3-13(10-16(18)20)25-8-7-21/h9,11,13,16,21-22H,3-8,10H2,1-2H3/t13-,16-,18+/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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone?
[(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 has a molecular weight of 350.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 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]-(5-hydroxy-2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 118786534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).