cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone

C24H35N5O5 — CID 23907036

IUPACcyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
SMILESCOCCN(Cc1ccc([N+](=O)[O-])cc1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C24H35N5O5/c1-34-14-13-27(16-18-3-7-20(8-4-18)29(32)33)21-15-22(28(17-21)23(30)19-5-6-19)24(31)26-11-2-9-25-10-12-26/h3-4,7-8,19,21-22,25H,2,5-6,9-17H2,1H3
InChIKeyYZTPQXDDDHVTHJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.24
Rot. Bonds9

About cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone (PubChem CID 23907036) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
PubChem CID23907036
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Namecyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
SMILESCOCCN(Cc1ccc([N+](=O)[O-])cc1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C24H35N5O5/c1-34-14-13-27(16-18-3-7-20(8-4-18)29(32)33)21-15-22(28(17-21)23(30)19-5-6-19)24(31)26-11-2-9-25-10-12-26/h3-4,7-8,19,21-22,25H,2,5-6,9-17H2,1H3
InChIKeyYZTPQXDDDHVTHJ-UHFFFAOYSA-N
XLogP1.24
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.24
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765257
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23741902
1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
CID 23878215
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309
2-methoxy-1-[4-[(3-methoxyphenyl)methyl-[(4-methylphenyl)methyl]amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23879996
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 23962906
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 23740641
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
CID 23823300
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
N-[5-(1,4-diazepane-1-carbonyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 23931501
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone (CID 23907036) is cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone is COCCN(Cc1ccc([N+](=O)[O-])cc1)C1CC(C(=O)N2CCCNCC2)N(C(=O)C2CC2)C1.
What is the InChIKey of cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is YZTPQXDDDHVTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-34-14-13-27(16-18-3-7-20(8-4-18)29(32)33)21-15-22(28(17-21)23(30)19-5-6-19)24(31)26-11-2-9-25-10-12-26/h3-4,7-8,19,21-22,25H,2,5-6,9-17H2,1H3.
What are the key properties of cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 23907036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).