(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide

C24H24N2O6 — CID 39377744

IUPAC(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CCC[C@H]4C(N)=O)ccc23)cc1
InChIInChI=1S/C24H24N2O6/c1-14-20(31-13-21(27)26-11-3-4-19(26)24(25)29)10-9-17-18(12-22(28)32-23(14)17)15-5-7-16(30-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,25,29)/t19-/m0/s1
InChIKeyOPRJABLDOVQOBP-IBGZPJMESA-N
MW436.46 g/mol
LogP2.63
Rot. Bonds6

About (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide (PubChem CID 39377744) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
PubChem CID39377744
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CCC[C@H]4C(N)=O)ccc23)cc1
InChIInChI=1S/C24H24N2O6/c1-14-20(31-13-21(27)26-11-3-4-19(26)24(25)29)10-9-17-18(12-22(28)32-23(14)17)15-5-7-16(30-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,25,29)/t19-/m0/s1
InChIKeyOPRJABLDOVQOBP-IBGZPJMESA-N
XLogP2.63
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxamide
CID 39377528
N-(2-methoxyethyl)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetamide
CID 4967565
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 2034735
4-(4-methoxyphenyl)-8-methyl-7-(3-phenylprop-2-enoxy)chromen-2-one
CID 2926955
1-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]pyrazolidine-3,5-dione
CID 46933635
(2S)-1-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylate
CID 11875871
1-[2-(5-methoxyindol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 42648794
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
CID 45371283

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide (CID 39377744) is (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide is COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CCC[C@H]4C(N)=O)ccc23)cc1.
What is the InChIKey of (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide?
The InChIKey is OPRJABLDOVQOBP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14-20(31-13-21(27)26-11-3-4-19(26)24(25)29)10-9-17-18(12-22(28)32-23(14)17)15-5-7-16(30-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H2,25,29)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxyacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 39377744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).