3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 67336479) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID	67336479
Molecular Formula	C30H33N3O6
Molecular Weight	531.61 g/mol
Exact Mass	531.24
IUPAC Name	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILES	C=CCC1CN(CC(O)c2ccnc3ccc(OC)cc23)CCC12CN(c1ccc3c(c1)OCCO3)C(=O)O2
InChI	InChI=1S/C30H33N3O6/c1-3-4-20-17-32(18-26(34)23-9-11-31-25-7-6-22(36-2)16-24(23)25)12-10-30(20)19-33(29(35)39-30)21-5-8-27-28(15-21)38-14-13-37-27/h3,5-9,11,15-16,20,26,34H,1,4,10,12-14,17-19H2,2H3
InChIKey	YXALKXABYFYDGW-UHFFFAOYSA-N
XLogP	4.34
TPSA	93.59 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 67336479) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=CCC1CN(CC(O)c2ccnc3ccc(OC)cc23)CCC12CN(c1ccc3c(c1)OCCO3)C(=O)O2.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is YXALKXABYFYDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-3-4-20-17-32(18-26(34)23-9-11-31-25-7-6-22(36-2)16-24(23)25)12-10-30(20)19-33(29(35)39-30)21-5-8-27-28(15-21)38-14-13-37-27/h3,5-9,11,15-16,20,26,34H,1,4,10,12-14,17-19H2,2H3.

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 531.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-6-prop-2-enyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 67336479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).