3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

C22H24N2O4 — CID 10474904

IUPAC3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)OCc1ncccc1C2=C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C22H24N2O4/c1-27-16-4-5-18-20(13-16)28-14-19-17(3-2-9-23-19)22(18)15-6-10-24(11-7-15)12-8-21(25)26/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,25,26)
InChIKeySSPBTOKLIDFNKM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.36
Rot. Bonds4

About 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid

3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (PubChem CID 10474904) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
PubChem CID10474904
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
SMILESCOc1ccc2c(c1)OCc1ncccc1C2=C1CCN(CCC(=O)O)CC1
InChIInChI=1S/C22H24N2O4/c1-27-16-4-5-18-20(13-16)28-14-19-17(3-2-9-23-19)22(18)15-6-10-24(11-7-15)12-8-21(25)26/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,25,26)
InChIKeySSPBTOKLIDFNKM-UHFFFAOYSA-N
XLogP3.36
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid (CID 10474904) is 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is COc1ccc2c(c1)OCc1ncccc1C2=C1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
The InChIKey is SSPBTOKLIDFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-16-4-5-18-20(13-16)28-14-19-17(3-2-9-23-19)22(18)15-6-10-24(11-7-15)12-8-21(25)26/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,25,26).
What are the key properties of 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid?
3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 10474904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).