4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid

C25H30N2O4 — CID 15925862

IUPAC4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIInChI=1S/C25H30N2O4/c28-23-15-19-7-4-8-21(26-24(29)9-10-25(30)31)20(19)16-22(23)27-13-11-18(12-14-27)17-5-2-1-3-6-17/h1-8,18,22-23,28H,9-16H2,(H,26,29)(H,30,31)
InChIKeyFAPSTNUVDQHIDG-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.20
Rot. Bonds6

About 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid

4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid (PubChem CID 15925862) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid
PubChem CID15925862
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIInChI=1S/C25H30N2O4/c28-23-15-19-7-4-8-21(26-24(29)9-10-25(30)31)20(19)16-22(23)27-13-11-18(12-14-27)17-5-2-1-3-6-17/h1-8,18,22-23,28H,9-16H2,(H,26,29)(H,30,31)
InChIKeyFAPSTNUVDQHIDG-UHFFFAOYSA-N
XLogP3.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid (CID 15925862) is 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2.
What is the InChIKey of 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is FAPSTNUVDQHIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-23-15-19-7-4-8-21(26-24(29)9-10-25(30)31)20(19)16-22(23)27-13-11-18(12-14-27)17-5-2-1-3-6-17/h1-8,18,22-23,28H,9-16H2,(H,26,29)(H,30,31).
What are the key properties of 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid?
4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 422.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-hydroxy-7-(4-phenylpiperidin-1-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15925862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).