8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C34H37N3O4 — CID 14982981

IUPAC8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2
InChIInChI=1S/C34H37N3O4/c38-30-24-32(26-11-5-3-6-12-26)41-31-16-15-28(23-29(30)31)40-22-10-2-1-9-19-36-20-17-34(18-21-36)33(39)35-25-37(34)27-13-7-4-8-14-27/h3-8,11-16,23-24H,1-2,9-10,17-22,25H2,(H,35,39)
InChIKeyHJPDDBRFRIQQEK-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.83
Rot. Bonds10

About 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 14982981) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID14982981
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Name8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2
InChIInChI=1S/C34H37N3O4/c38-30-24-32(26-11-5-3-6-12-26)41-31-16-15-28(23-29(30)31)40-22-10-2-1-9-19-36-20-17-34(18-21-36)33(39)35-25-37(34)27-13-7-4-8-14-27/h3-8,11-16,23-24H,1-2,9-10,17-22,25H2,(H,35,39)
InChIKeyHJPDDBRFRIQQEK-UHFFFAOYSA-N
XLogP5.83
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
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 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 14982981) is 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2.
What is the InChIKey of 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HJPDDBRFRIQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c38-30-24-32(26-11-5-3-6-12-26)41-31-16-15-28(23-29(30)31)40-22-10-2-1-9-19-36-20-17-34(18-21-36)33(39)35-25-37(34)27-13-7-4-8-14-27/h3-8,11-16,23-24H,1-2,9-10,17-22,25H2,(H,35,39).
What are the key properties of 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 551.69 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 14982981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).