3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one

C26H29NO5 — CID 27034310

IUPAC3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(OC)c1
InChIInChI=1S/C26H29NO5/c1-16-7-9-19-17(2)20(26(29)32-24(19)14-16)11-12-25(28)27-13-5-6-22(27)21-10-8-18(30-3)15-23(21)31-4/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t22-/m1/s1
InChIKeyHWADMZJHAUSWCK-JOCHJYFZSA-N
MW435.52 g/mol
LogP4.72
Rot. Bonds6

About 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one

3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one (PubChem CID 27034310) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one
PubChem CID27034310
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(OC)c1
InChIInChI=1S/C26H29NO5/c1-16-7-9-19-17(2)20(26(29)32-24(19)14-16)11-12-25(28)27-13-5-6-22(27)21-10-8-18(30-3)15-23(21)31-4/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t22-/m1/s1
InChIKeyHWADMZJHAUSWCK-JOCHJYFZSA-N
XLogP4.72
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one
CID 51940941
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9049227
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 26818280
3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
CID 119593452
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 166196756

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one?
The IUPAC name of 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one (CID 27034310) is 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one?
The canonical SMILES for 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one is COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c(OC)c1.
What is the InChIKey of 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one?
The InChIKey is HWADMZJHAUSWCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16-7-9-19-17(2)20(26(29)32-24(19)14-16)11-12-25(28)27-13-5-6-22(27)21-10-8-18(30-3)15-23(21)31-4/h7-10,14-15,22H,5-6,11-13H2,1-4H3/t22-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one?
3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one has a molecular weight of 435.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 27034310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).