1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one

C28H31N3O — CID 50908805

IUPAC1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one
SMILESCc1ccc2c(C3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIInChI=1S/C28H31N3O/c1-19-7-11-27-25(10-12-28(32)30(27)3)22(19)15-18-31-16-13-21(14-17-31)23-5-4-6-26-24(23)9-8-20(2)29-26/h4-12,21H,13-18H2,1-3H3
InChIKeyXXWZKIFEDVSRQM-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.13
Rot. Bonds4

About 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one

1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one (PubChem CID 50908805) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one
PubChem CID50908805
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one
SMILESCc1ccc2c(C3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1
InChIInChI=1S/C28H31N3O/c1-19-7-11-27-25(10-12-28(32)30(27)3)22(19)15-18-31-16-13-21(14-17-31)23-5-4-6-26-24(23)9-8-20(2)29-26/h4-12,21H,13-18H2,1-3H3
InChIKeyXXWZKIFEDVSRQM-UHFFFAOYSA-N
XLogP5.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one?
The IUPAC name of 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one (CID 50908805) is 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one.
What is the SMILES notation for 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one?
The canonical SMILES for 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one is Cc1ccc2c(C3CCN(CCc4c(C)ccc5c4ccc(=O)n5C)CC3)cccc2n1.
What is the InChIKey of 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one?
The InChIKey is XXWZKIFEDVSRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-19-7-11-27-25(10-12-28(32)30(27)3)22(19)15-18-31-16-13-21(14-17-31)23-5-4-6-26-24(23)9-8-20(2)29-26/h4-12,21H,13-18H2,1-3H3.
What are the key properties of 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one?
1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one has a molecular weight of 425.58 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperidin-1-yl]ethyl]quinolin-2-one is sourced from PubChem (CID 50908805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).