6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one

C28H35N3O4 — CID 59596051

IUPAC6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one
SMILESCCc1cc2cc(C(c3ccc4c(c3)OCCO4)N3CCC(NCCOC)CC3)ccc2[nH]c1=O
InChIInChI=1S/C28H35N3O4/c1-3-19-16-22-17-20(4-6-24(22)30-28(19)32)27(21-5-7-25-26(18-21)35-15-14-34-25)31-11-8-23(9-12-31)29-10-13-33-2/h4-7,16-18,23,27,29H,3,8-15H2,1-2H3,(H,30,32)
InChIKeyMPRUFLCYRCFACR-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.65
Rot. Bonds8

About 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one

6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one (PubChem CID 59596051) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one
PubChem CID59596051
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one
SMILESCCc1cc2cc(C(c3ccc4c(c3)OCCO4)N3CCC(NCCOC)CC3)ccc2[nH]c1=O
InChIInChI=1S/C28H35N3O4/c1-3-19-16-22-17-20(4-6-24(22)30-28(19)32)27(21-5-7-25-26(18-21)35-15-14-34-25)31-11-8-23(9-12-31)29-10-13-33-2/h4-7,16-18,23,27,29H,3,8-15H2,1-2H3,(H,30,32)
InChIKeyMPRUFLCYRCFACR-UHFFFAOYSA-N
XLogP3.65
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one?
The IUPAC name of 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one (CID 59596051) is 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one?
The canonical SMILES for 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one is CCc1cc2cc(C(c3ccc4c(c3)OCCO4)N3CCC(NCCOC)CC3)ccc2[nH]c1=O.
What is the InChIKey of 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one?
The InChIKey is MPRUFLCYRCFACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-3-19-16-22-17-20(4-6-24(22)30-28(19)32)27(21-5-7-25-26(18-21)35-15-14-34-25)31-11-8-23(9-12-31)29-10-13-33-2/h4-7,16-18,23,27,29H,3,8-15H2,1-2H3,(H,30,32).
What are the key properties of 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one?
6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one has a molecular weight of 477.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-methoxyethylamino)piperidin-1-yl]methyl]-3-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 59596051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).