5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one

C22H25N3O5 — CID 171907228

IUPAC5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCc1c(OC(C)C(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H25N3O5/c1-12-17(8-7-15-14-5-4-6-16(14)20(27)30-18(12)15)29-13(2)19(26)25-10-22(11-25)9-23-21(28)24(22)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,28)
InChIKeyDRIUEYYUYKNPSN-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.59
Rot. Bonds3

About 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one

5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 171907228) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID171907228
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCc1c(OC(C)C(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C22H25N3O5/c1-12-17(8-7-15-14-5-4-6-16(14)20(27)30-18(12)15)29-13(2)19(26)25-10-22(11-25)9-23-21(28)24(22)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,28)
InChIKeyDRIUEYYUYKNPSN-UHFFFAOYSA-N
XLogP1.59
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 171908046
7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171909821
7-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171907696
7-[1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171386239
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
3-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 3522957
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
11-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256787

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one (CID 171907228) is 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one is Cc1c(OC(C)C(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is DRIUEYYUYKNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12-17(8-7-15-14-5-4-6-16(14)20(27)30-18(12)15)29-13(2)19(26)25-10-22(11-25)9-23-21(28)24(22)3/h7-8,13H,4-6,9-11H2,1-3H3,(H,23,28).
What are the key properties of 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 411.46 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 171907228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).