5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone

C37H40N2O9 — CID 160629007

IUPAC5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone
SMILESCOc1ncc(C(=O)O)cc1C1(O)CC(OCc2ccccc2)C1.COc1ncc(C(C)=O)cc1C1(O)CC(OCc2ccccc2)C1
InChIInChI=1S/C19H21NO4.C18H19NO5/c1-13(21)15-8-17(18(23-2)20-11-15)19(22)9-16(10-19)24-12-14-6-4-3-5-7-14;1-23-16-15(7-13(10-19-16)17(20)21)18(22)8-14(9-18)24-11-12-5-3-2-4-6-12/h3-8,11,16,22H,9-10,12H2,1-2H3;2-7,10,14,22H,8-9,11H2,1H3,(H,20,21)
InChIKeyRHRJBTJXBTYGDL-UHFFFAOYSA-N
MW656.73 g/mol
LogP5.21
Rot. Bonds12

About 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone

5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone (PubChem CID 160629007) has the molecular formula C37H40N2O9 and a molecular weight of 656.73 g/mol. Its IUPAC name is 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone.

Molecular Properties

Compound Name5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone
PubChem CID160629007
Molecular FormulaC37H40N2O9
Molecular Weight656.73 g/mol
Exact Mass656.27
IUPAC Name5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone
SMILESCOc1ncc(C(=O)O)cc1C1(O)CC(OCc2ccccc2)C1.COc1ncc(C(C)=O)cc1C1(O)CC(OCc2ccccc2)C1
InChIInChI=1S/C19H21NO4.C18H19NO5/c1-13(21)15-8-17(18(23-2)20-11-15)19(22)9-16(10-19)24-12-14-6-4-3-5-7-14;1-23-16-15(7-13(10-19-16)17(20)21)18(22)8-14(9-18)24-11-12-5-3-2-4-6-12/h3-8,11,16,22H,9-10,12H2,1-2H3;2-7,10,14,22H,8-9,11H2,1H3,(H,20,21)
InChIKeyRHRJBTJXBTYGDL-UHFFFAOYSA-N
XLogP5.21
TPSA157.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone?
The IUPAC name of 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone (CID 160629007) is 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone.
What is the SMILES notation for 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone?
The canonical SMILES for 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone is COc1ncc(C(=O)O)cc1C1(O)CC(OCc2ccccc2)C1.COc1ncc(C(C)=O)cc1C1(O)CC(OCc2ccccc2)C1.
What is the InChIKey of 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone?
The InChIKey is RHRJBTJXBTYGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C18H19NO5/c1-13(21)15-8-17(18(23-2)20-11-15)19(22)9-16(10-19)24-12-14-6-4-3-5-7-14;1-23-16-15(7-13(10-19-16)17(20)21)18(22)8-14(9-18)24-11-12-5-3-2-4-6-12/h3-8,11,16,22H,9-10,12H2,1-2H3;2-7,10,14,22H,8-9,11H2,1H3,(H,20,21).
What are the key properties of 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone?
5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone has a molecular weight of 656.73 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxypyridine-3-carboxylic acid;1-[5-(1-hydroxy-3-phenylmethoxycyclobutyl)-6-methoxy-3-pyridinyl]ethanone is sourced from PubChem (CID 160629007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).