1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one

C29H33N3O4 — CID 159715192

IUPAC1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)CCC2CCN(C)CC2)c1
InChIInChI=1S/C29H33N3O4/c1-32-15-13-20(14-16-32)9-12-26(33)21-5-3-6-22(19-21)30-25-11-10-24(31-29(25)34-2)23-7-4-8-27-28(23)36-18-17-35-27/h3-8,10-11,19-20,30H,9,12-18H2,1-2H3
InChIKeyMZINAONGJBAOPK-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.58
Rot. Bonds8

About 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one

1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one (PubChem CID 159715192) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
PubChem CID159715192
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)CCC2CCN(C)CC2)c1
InChIInChI=1S/C29H33N3O4/c1-32-15-13-20(14-16-32)9-12-26(33)21-5-3-6-22(19-21)30-25-11-10-24(31-29(25)34-2)23-7-4-8-27-28(23)36-18-17-35-27/h3-8,10-11,19-20,30H,9,12-18H2,1-2H3
InChIKeyMZINAONGJBAOPK-UHFFFAOYSA-N
XLogP5.58
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one (CID 159715192) is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(C(=O)CCC2CCN(C)CC2)c1.
What is the InChIKey of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The InChIKey is MZINAONGJBAOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-32-15-13-20(14-16-32)9-12-26(33)21-5-3-6-22(19-21)30-25-11-10-24(31-29(25)34-2)23-7-4-8-27-28(23)36-18-17-35-27/h3-8,10-11,19-20,30H,9,12-18H2,1-2H3.
What are the key properties of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one has a molecular weight of 487.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methoxy-3-pyridinyl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 159715192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).