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

C22H25N3O5 — CID 171908046

IUPAC5-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
SMILESCc1c(OCC(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C22H25N3O5/c1-13-17(8-7-15-14-5-3-4-6-16(14)20(27)30-19(13)15)29-9-18(26)25-11-22(12-25)10-23-21(28)24(22)2/h7-8H,3-6,9-12H2,1-2H3,(H,23,28)
InChIKeyRECGMOXSEWGORB-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.60
Rot. Bonds3

About 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

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 (PubChem CID 171908046) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171908046
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-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
SMILESCc1c(OCC(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C22H25N3O5/c1-13-17(8-7-15-14-5-3-4-6-16(14)20(27)30-19(13)15)29-9-18(26)25-11-22(12-25)10-23-21(28)24(22)2/h7-8H,3-6,9-12H2,1-2H3,(H,23,28)
InChIKeyRECGMOXSEWGORB-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875783
3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171387128
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(1-methylpyrazol-4-yl)acetamide
CID 171913466
3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171914500
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
3-[(4-chlorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5224612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(OCC(=O)N2CC3(CNC(=O)N3C)C2)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 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?
The InChIKey is RECGMOXSEWGORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13-17(8-7-15-14-5-3-4-6-16(14)20(27)30-19(13)15)29-9-18(26)25-11-22(12-25)10-23-21(28)24(22)2/h7-8H,3-6,9-12H2,1-2H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 411.46 g/mol, XLogP of 1.60, 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-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 171908046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).