1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one

C31H33N3O4 — CID 143375742

IUPAC1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one
SMILESCOc1ccc2c(-c3ccccc3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C31H33N3O4/c1-36-25-8-9-26-27(23-5-3-2-4-6-23)19-31(35)34(28(26)18-25)21-33-13-11-24(12-14-33)32-20-22-7-10-29-30(17-22)38-16-15-37-29/h2-10,17-19,24,32H,11-16,20-21H2,1H3
InChIKeyJWJXJVZLPJDKCA-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.66
Rot. Bonds7

About 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one

1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one (PubChem CID 143375742) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one.

Molecular Properties

Compound Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one
PubChem CID143375742
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one
SMILESCOc1ccc2c(-c3ccccc3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C31H33N3O4/c1-36-25-8-9-26-27(23-5-3-2-4-6-23)19-31(35)34(28(26)18-25)21-33-13-11-24(12-14-33)32-20-22-7-10-29-30(17-22)38-16-15-37-29/h2-10,17-19,24,32H,11-16,20-21H2,1H3
InChIKeyJWJXJVZLPJDKCA-UHFFFAOYSA-N
XLogP4.66
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one?
The IUPAC name of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one (CID 143375742) is 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one.
What is the SMILES notation for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one?
The canonical SMILES for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one is COc1ccc2c(-c3ccccc3)cc(=O)n(CN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one?
The InChIKey is JWJXJVZLPJDKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-36-25-8-9-26-27(23-5-3-2-4-6-23)19-31(35)34(28(26)18-25)21-33-13-11-24(12-14-33)32-20-22-7-10-29-30(17-22)38-16-15-37-29/h2-10,17-19,24,32H,11-16,20-21H2,1H3.
What are the key properties of 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one?
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one has a molecular weight of 511.62 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methoxy-4-phenylquinolin-2-one is sourced from PubChem (CID 143375742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).