2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide

C31H25N3O7 — CID 87989223

IUPAC2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C31H25N3O7/c1-40-26-14-23(31(37)33-13-3-6-21(33)16-35)25(34(38)39)15-27(26)41-17-28(36)32-24-12-10-20-8-7-18-4-2-5-19-9-11-22(24)30(20)29(18)19/h2,4-5,7-12,14-16,21H,3,6,13,17H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyURQZHRBWZUGFNL-NRFANRHFSA-N
MW551.56 g/mol
LogP5.32
Rot. Bonds8

About 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide

2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide (PubChem CID 87989223) has the molecular formula C31H25N3O7 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
PubChem CID87989223
Molecular FormulaC31H25N3O7
Molecular Weight551.56 g/mol
Exact Mass551.17
IUPAC Name2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide
SMILESCOc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C31H25N3O7/c1-40-26-14-23(31(37)33-13-3-6-21(33)16-35)25(34(38)39)15-27(26)41-17-28(36)32-24-12-10-20-8-7-18-4-2-5-19-9-11-22(24)30(20)29(18)19/h2,4-5,7-12,14-16,21H,3,6,13,17H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyURQZHRBWZUGFNL-NRFANRHFSA-N
XLogP5.32
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87377183
(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87591493
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
(2S)-1-[4-(3-bromobutoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
CID 87981167
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide?
The IUPAC name of 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide (CID 87989223) is 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide.
What is the SMILES notation for 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide?
The canonical SMILES for 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide is COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide?
The InChIKey is URQZHRBWZUGFNL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H25N3O7/c1-40-26-14-23(31(37)33-13-3-6-21(33)16-35)25(34(38)39)15-27(26)41-17-28(36)32-24-12-10-20-8-7-18-4-2-5-19-9-11-22(24)30(20)29(18)19/h2,4-5,7-12,14-16,21H,3,6,13,17H2,1H3,(H,32,36)/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide?
2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide has a molecular weight of 551.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-formylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]-N-pyren-1-ylacetamide is sourced from PubChem (CID 87989223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).