1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H25N5O2 — CID 56739843

IUPAC1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc2cc(C3(O)CCN(C(=O)CCCn4cncn4)CC3)ccc2n1
InChIInChI=1S/C21H25N5O2/c1-16-4-5-17-13-18(6-7-19(17)24-16)21(28)8-11-25(12-9-21)20(27)3-2-10-26-15-22-14-23-26/h4-7,13-15,28H,2-3,8-12H2,1H3
InChIKeyDIQINRCUOTVDDU-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.43
Rot. Bonds5

About 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56739843) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56739843
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc2cc(C3(O)CCN(C(=O)CCCn4cncn4)CC3)ccc2n1
InChIInChI=1S/C21H25N5O2/c1-16-4-5-17-13-18(6-7-19(17)24-16)21(28)8-11-25(12-9-21)20(27)3-2-10-26-15-22-14-23-26/h4-7,13-15,28H,2-3,8-12H2,1H3
InChIKeyDIQINRCUOTVDDU-UHFFFAOYSA-N
XLogP2.43
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 56739843) is 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1ccc2cc(C3(O)CCN(C(=O)CCCn4cncn4)CC3)ccc2n1.
What is the InChIKey of 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DIQINRCUOTVDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-16-4-5-17-13-18(6-7-19(17)24-16)21(28)8-11-25(12-9-21)20(27)3-2-10-26-15-22-14-23-26/h4-7,13-15,28H,2-3,8-12H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56739843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).