1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid

C22H23NO6 — CID 3840295

IUPAC1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N4CCCCC4C(=O)O)c(C)c3cc12
InChIInChI=1S/C22H23NO6/c1-12-11-28-18-10-19-16(9-15(12)18)13(2)14(22(27)29-19)6-7-20(24)23-8-4-3-5-17(23)21(25)26/h9-11,17H,3-8H2,1-2H3,(H,25,26)
InChIKeyVVMIWWGCVXTKNX-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.55
Rot. Bonds4

About 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid

1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 3840295) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID3840295
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N4CCCCC4C(=O)O)c(C)c3cc12
InChIInChI=1S/C22H23NO6/c1-12-11-28-18-10-19-16(9-15(12)18)13(2)14(22(27)29-19)6-7-20(24)23-8-4-3-5-17(23)21(25)26/h9-11,17H,3-8H2,1-2H3,(H,25,26)
InChIKeyVVMIWWGCVXTKNX-UHFFFAOYSA-N
XLogP3.55
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.55
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

(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
CID 4968105
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
3,5-dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)furo[3,2-g]chromen-7-one
CID 4914333
(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 6351320
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
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid (CID 3840295) is 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid is Cc1coc2cc3oc(=O)c(CCC(=O)N4CCCCC4C(=O)O)c(C)c3cc12.
What is the InChIKey of 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is VVMIWWGCVXTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-11-28-18-10-19-16(9-15(12)18)13(2)14(22(27)29-19)6-7-20(24)23-8-4-3-5-17(23)21(25)26/h9-11,17H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid?
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3840295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).