3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one

C28H45N3O — CID 70072930

IUPAC3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(CC2CCCC(N)C2)Cc2ccccc21
InChIInChI=1S/C28H45N3O/c1-21-10-8-11-22(2)30(21)16-6-3-7-17-31-27-15-5-4-13-24(27)20-25(28(31)32)18-23-12-9-14-26(29)19-23/h4-5,13,15,21-23,25-26H,3,6-12,14,16-20,29H2,1-2H3
InChIKeyXNFPBRIMAMYQGF-UHFFFAOYSA-N
MW439.69 g/mol
LogP5.53
Rot. Bonds8

About 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one

3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one (PubChem CID 70072930) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one
PubChem CID70072930
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one
SMILESCC1CCCC(C)N1CCCCCN1C(=O)C(CC2CCCC(N)C2)Cc2ccccc21
InChIInChI=1S/C28H45N3O/c1-21-10-8-11-22(2)30(21)16-6-3-7-17-31-27-15-5-4-13-24(27)20-25(28(31)32)18-23-12-9-14-26(29)19-23/h4-5,13,15,21-23,25-26H,3,6-12,14,16-20,29H2,1-2H3
InChIKeyXNFPBRIMAMYQGF-UHFFFAOYSA-N
XLogP5.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one (CID 70072930) is 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one is CC1CCCC(C)N1CCCCCN1C(=O)C(CC2CCCC(N)C2)Cc2ccccc21.
What is the InChIKey of 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one?
The InChIKey is XNFPBRIMAMYQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O/c1-21-10-8-11-22(2)30(21)16-6-3-7-17-31-27-15-5-4-13-24(27)20-25(28(31)32)18-23-12-9-14-26(29)19-23/h4-5,13,15,21-23,25-26H,3,6-12,14,16-20,29H2,1-2H3.
What are the key properties of 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one?
3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one has a molecular weight of 439.69 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminocyclohexyl)methyl]-1-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 70072930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).