3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C23H27N3O4 — CID 95855654

IUPAC3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CNc3ccc(N4CCC(O)CC4)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C23H27N3O4/c1-29-21-12-15-11-16(23(28)25-20(15)13-22(21)30-2)14-24-17-3-5-18(6-4-17)26-9-7-19(27)8-10-26/h3-6,11-13,19,24,27H,7-10,14H2,1-2H3,(H,25,28)
InChIKeyJFWHTNMKMDHIFV-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.12
Rot. Bonds6

About 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 95855654) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID95855654
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CNc3ccc(N4CCC(O)CC4)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C23H27N3O4/c1-29-21-12-15-11-16(23(28)25-20(15)13-22(21)30-2)14-24-17-3-5-18(6-4-17)26-9-7-19(27)8-10-26/h3-6,11-13,19,24,27H,7-10,14H2,1-2H3,(H,25,28)
InChIKeyJFWHTNMKMDHIFV-UHFFFAOYSA-N
XLogP3.12
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 95855654) is 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(CNc3ccc(N4CCC(O)CC4)cc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is JFWHTNMKMDHIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-29-21-12-15-11-16(23(28)25-20(15)13-22(21)30-2)14-24-17-3-5-18(6-4-17)26-9-7-19(27)8-10-26/h3-6,11-13,19,24,27H,7-10,14H2,1-2H3,(H,25,28).
What are the key properties of 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 409.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 95855654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).