3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide

C22H27N2O5+ — CID 7094585

IUPAC3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESCc1coc2cc3oc(=O)c(CCC(=O)NCC[NH+]4CCOCC4)c(C)c3cc12
InChIInChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)/p+1
InChIKeyFRQPPMMXJRFDLM-UHFFFAOYSA-O
MW399.47 g/mol
LogP1.12
Rot. Bonds6

About 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide (PubChem CID 7094585) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide
PubChem CID7094585
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide
SMILESCc1coc2cc3oc(=O)c(CCC(=O)NCC[NH+]4CCOCC4)c(C)c3cc12
InChIInChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)/p+1
InChIKeyFRQPPMMXJRFDLM-UHFFFAOYSA-O
XLogP1.12
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3848129
N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
CID 4968105
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide (CID 7094585) is 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide is Cc1coc2cc3oc(=O)c(CCC(=O)NCC[NH+]4CCOCC4)c(C)c3cc12.
What is the InChIKey of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
The InChIKey is FRQPPMMXJRFDLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-14-13-28-19-12-20-18(11-17(14)19)15(2)16(22(26)29-20)3-4-21(25)23-5-6-24-7-9-27-10-8-24/h11-13H,3-10H2,1-2H3,(H,23,25)/p+1.
What are the key properties of 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide?
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide is sourced from PubChem (CID 7094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).