[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate

C29H33ClN4O6 — CID 175282090

IUPAC[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate
SMILESC=CCN(CC=C)c1ccc(Cl)cc1N1CCN(c2cccc([N+](=O)[O-])c2OC(=O)CCC(C)(C)C)C(=O)C1=O
InChIInChI=1S/C29H33ClN4O6/c1-6-15-31(16-7-2)21-12-11-20(30)19-24(21)33-18-17-32(27(36)28(33)37)22-9-8-10-23(34(38)39)26(22)40-25(35)13-14-29(3,4)5/h6-12,19H,1-2,13-18H2,3-5H3
InChIKeyUEZGREMXZDHITN-UHFFFAOYSA-N
MW569.06 g/mol
LogP5.54
Rot. Bonds11

About [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate

[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate (PubChem CID 175282090) has the molecular formula C29H33ClN4O6 and a molecular weight of 569.06 g/mol. Its IUPAC name is [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate
PubChem CID175282090
Molecular FormulaC29H33ClN4O6
Molecular Weight569.06 g/mol
Exact Mass568.21
IUPAC Name[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate
SMILESC=CCN(CC=C)c1ccc(Cl)cc1N1CCN(c2cccc([N+](=O)[O-])c2OC(=O)CCC(C)(C)C)C(=O)C1=O
InChIInChI=1S/C29H33ClN4O6/c1-6-15-31(16-7-2)21-12-11-20(30)19-24(21)33-18-17-32(27(36)28(33)37)22-9-8-10-23(34(38)39)26(22)40-25(35)13-14-29(3,4)5/h6-12,19H,1-2,13-18H2,3-5H3
InChIKeyUEZGREMXZDHITN-UHFFFAOYSA-N
XLogP5.54
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-amino-5-chlorophenyl)-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] propanoate
CID 175282149
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
3-(4-chloro-2-nitrophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442830
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-3-nitrophenyl)methanone
CID 162672041
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
2-acetamido-N-tert-butyl-2-[(3R)-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]hex-5-enamide
CID 66833035

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate?
The IUPAC name of [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate (CID 175282090) is [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate.
What is the SMILES notation for [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate?
The canonical SMILES for [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate is C=CCN(CC=C)c1ccc(Cl)cc1N1CCN(c2cccc([N+](=O)[O-])c2OC(=O)CCC(C)(C)C)C(=O)C1=O.
What is the InChIKey of [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate?
The InChIKey is UEZGREMXZDHITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O6/c1-6-15-31(16-7-2)21-12-11-20(30)19-24(21)33-18-17-32(27(36)28(33)37)22-9-8-10-23(34(38)39)26(22)40-25(35)13-14-29(3,4)5/h6-12,19H,1-2,13-18H2,3-5H3.
What are the key properties of [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate?
[2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate has a molecular weight of 569.06 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[bis(prop-2-enyl)amino]-5-chlorophenyl]-2,3-dioxopiperazin-1-yl]-6-nitrophenyl] 4,4-dimethylpentanoate is sourced from PubChem (CID 175282090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).