4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one

C24H27NO4 — CID 8833523

IUPAC4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C24H27NO4/c1-15-10-19-17(12-24(26)29-23(19)11-16(15)2)14-25-9-5-6-21(25)20-13-18(27-3)7-8-22(20)28-4/h7-8,10-13,21H,5-6,9,14H2,1-4H3/t21-/m0/s1
InChIKeyASCKQDCDZYVHKV-NRFANRHFSA-N
MW393.48 g/mol
LogP4.76
Rot. Bonds5

About 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 8833523) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID8833523
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C24H27NO4/c1-15-10-19-17(12-24(26)29-23(19)11-16(15)2)14-25-9-5-6-21(25)20-13-18(27-3)7-8-22(20)28-4/h7-8,10-13,21H,5-6,9,14H2,1-4H3/t21-/m0/s1
InChIKeyASCKQDCDZYVHKV-NRFANRHFSA-N
XLogP4.76
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
6-chloro-7-methyl-4-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 52528933
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
CID 111106910
4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one
CID 8999601
2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
CID 26201479
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 8833523) is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one is COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(=O)oc3cc(C)c(C)cc23)c1.
What is the InChIKey of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is ASCKQDCDZYVHKV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-10-19-17(12-24(26)29-23(19)11-16(15)2)14-25-9-5-6-21(25)20-13-18(27-3)7-8-22(20)28-4/h7-8,10-13,21H,5-6,9,14H2,1-4H3/t21-/m0/s1.
What are the key properties of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 8833523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).