8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid

C28H40N2O8 — CID 24833969

IUPAC8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid
SMILESCCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIInChI=1S/C26H38N2O4.C2H2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;3-1(4)2(5)6/h8-10,20H,3-7,11-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDUEPDEGQJUXNFY-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.36
Rot. Bonds9

About 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid

8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid (PubChem CID 24833969) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid.

Molecular Properties

Compound Name8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid
PubChem CID24833969
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Name8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid
SMILESCCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIInChI=1S/C26H38N2O4.C2H2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;3-1(4)2(5)6/h8-10,20H,3-7,11-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDUEPDEGQJUXNFY-UHFFFAOYSA-N
XLogP3.36
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid?
The IUPAC name of 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid (CID 24833969) is 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid.
What is the SMILES notation for 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid?
The canonical SMILES for 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid is CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O.
What is the InChIKey of 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid?
The InChIKey is DUEPDEGQJUXNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4.C2H2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;3-1(4)2(5)6/h8-10,20H,3-7,11-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid?
8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid has a molecular weight of 532.63 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]-8-azaspiro[4.5]decane-7,9-dione;oxalic acid is sourced from PubChem (CID 24833969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).