1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one

C18H21N3O5 — CID 9285596

IUPAC1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1ccc([C@H]2CCCN2Cn2cc([N+](=O)[O-])ccc2=O)c(OC)c1
InChIInChI=1S/C18H21N3O5/c1-25-14-6-7-15(17(10-14)26-2)16-4-3-9-19(16)12-20-11-13(21(23)24)5-8-18(20)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3/t16-/m1/s1
InChIKeyNBNUHFOJZCRNKR-MRXNPFEDSA-N
MW359.38 g/mol
LogP2.57
Rot. Bonds6

About 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one

1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one (PubChem CID 9285596) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one
PubChem CID9285596
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1ccc([C@H]2CCCN2Cn2cc([N+](=O)[O-])ccc2=O)c(OC)c1
InChIInChI=1S/C18H21N3O5/c1-25-14-6-7-15(17(10-14)26-2)16-4-3-9-19(16)12-20-11-13(21(23)24)5-8-18(20)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3/t16-/m1/s1
InChIKeyNBNUHFOJZCRNKR-MRXNPFEDSA-N
XLogP2.57
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-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

2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982
6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 24505361
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
4-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94385398
1-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
CID 43019286
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one (CID 9285596) is 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one is COc1ccc([C@H]2CCCN2Cn2cc([N+](=O)[O-])ccc2=O)c(OC)c1.
What is the InChIKey of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is NBNUHFOJZCRNKR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-14-6-7-15(17(10-14)26-2)16-4-3-9-19(16)12-20-11-13(21(23)24)5-8-18(20)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one?
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 359.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 9285596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).