1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one

C28H34N2O3 — CID 153316473

IUPAC1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(OCCCO)c2ccc(-c3ccc4cccnc4c3C)cc2)CC1
InChIInChI=1S/C28H34N2O3/c1-3-26(32)30-16-13-24(14-17-30)28(33-19-5-18-31)23-9-7-21(8-10-23)25-12-11-22-6-4-15-29-27(22)20(25)2/h4,6-12,15,24,28,31H,3,5,13-14,16-19H2,1-2H3
InChIKeyRQKUWGOUXUMZIK-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.30
Rot. Bonds8

About 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one

1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 153316473) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID153316473
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(OCCCO)c2ccc(-c3ccc4cccnc4c3C)cc2)CC1
InChIInChI=1S/C28H34N2O3/c1-3-26(32)30-16-13-24(14-17-30)28(33-19-5-18-31)23-9-7-21(8-10-23)25-12-11-22-6-4-15-29-27(22)20(25)2/h4,6-12,15,24,28,31H,3,5,13-14,16-19H2,1-2H3
InChIKeyRQKUWGOUXUMZIK-UHFFFAOYSA-N
XLogP5.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one (CID 153316473) is 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(OCCCO)c2ccc(-c3ccc4cccnc4c3C)cc2)CC1.
What is the InChIKey of 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is RQKUWGOUXUMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-3-26(32)30-16-13-24(14-17-30)28(33-19-5-18-31)23-9-7-21(8-10-23)25-12-11-22-6-4-15-29-27(22)20(25)2/h4,6-12,15,24,28,31H,3,5,13-14,16-19H2,1-2H3.
What are the key properties of 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one?
1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 446.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-hydroxypropoxy-[4-(8-methylquinolin-7-yl)phenyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 153316473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).