1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one

C21H30N2O3 — CID 158081420

IUPAC1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
SMILESCC(=O)CC1(O)CCN(C(=O)CCCc2ccc3c(n2)CCCC3)CC1
InChIInChI=1S/C21H30N2O3/c1-16(24)15-21(26)11-13-23(14-12-21)20(25)8-4-6-18-10-9-17-5-2-3-7-19(17)22-18/h9-10,26H,2-8,11-15H2,1H3
InChIKeyYXZKVHTZWYLECD-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one

1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one (PubChem CID 158081420) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
PubChem CID158081420
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
SMILESCC(=O)CC1(O)CCN(C(=O)CCCc2ccc3c(n2)CCCC3)CC1
InChIInChI=1S/C21H30N2O3/c1-16(24)15-21(26)11-13-23(14-12-21)20(25)8-4-6-18-10-9-17-5-2-3-7-19(17)22-18/h9-10,26H,2-8,11-15H2,1H3
InChIKeyYXZKVHTZWYLECD-UHFFFAOYSA-N
XLogP2.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one (CID 158081420) is 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one is CC(=O)CC1(O)CCN(C(=O)CCCc2ccc3c(n2)CCCC3)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one?
The InChIKey is YXZKVHTZWYLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(24)15-21(26)11-13-23(14-12-21)20(25)8-4-6-18-10-9-17-5-2-3-7-19(17)22-18/h9-10,26H,2-8,11-15H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one?
1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one has a molecular weight of 358.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one is sourced from PubChem (CID 158081420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).