1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H32N2O4 — CID 51501018

IUPAC1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccccc1[C@@]1(O)CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(C)=O)C1
InChIInChI=1S/C25H32N2O4/c1-18(28)27-14-5-7-19-15-20(10-11-22(19)27)23(29)16-26-13-6-12-25(30,17-26)21-8-3-4-9-24(21)31-2/h3-4,8-11,15,23,29-30H,5-7,12-14,16-17H2,1-2H3/t23-,25-/m1/s1
InChIKeyLFWQSCDXWXCRGA-ILBGXUMGSA-N
MW424.54 g/mol
LogP3.01
Rot. Bonds5

About 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 51501018) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID51501018
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccccc1[C@@]1(O)CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(C)=O)C1
InChIInChI=1S/C25H32N2O4/c1-18(28)27-14-5-7-19-15-20(10-11-22(19)27)23(29)16-26-13-6-12-25(30,17-26)21-8-3-4-9-24(21)31-2/h3-4,8-11,15,23,29-30H,5-7,12-14,16-17H2,1-2H3/t23-,25-/m1/s1
InChIKeyLFWQSCDXWXCRGA-ILBGXUMGSA-N
XLogP3.01
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 51501018) is 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccccc1[C@@]1(O)CCCN(C[C@@H](O)c2ccc3c(c2)CCCN3C(C)=O)C1.
What is the InChIKey of 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is LFWQSCDXWXCRGA-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18(28)27-14-5-7-19-15-20(10-11-22(19)27)23(29)16-26-13-6-12-25(30,17-26)21-8-3-4-9-24(21)31-2/h3-4,8-11,15,23,29-30H,5-7,12-14,16-17H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 424.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S)-1-hydroxy-2-[(3S)-3-hydroxy-3-(2-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 51501018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).