5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C17H23N5O4 — CID 67115047

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc(N2C[C@@H]3C[C@H]2CN3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4/c1-10(2)20-16(23)8-19-17(24)14-6-12(3-4-15(14)22(25)26)21-9-11-5-13(21)7-18-11/h3-4,6,10-11,13,18H,5,7-9H2,1-2H3,(H,19,24)(H,20,23)/t11-,13-/m0/s1
InChIKeyZEYQWJUCBCBJGJ-AAEUAGOBSA-N
MW361.40 g/mol
LogP0.40
Rot. Bonds6

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 67115047) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID67115047
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc(N2C[C@@H]3C[C@H]2CN3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N5O4/c1-10(2)20-16(23)8-19-17(24)14-6-12(3-4-15(14)22(25)26)21-9-11-5-13(21)7-18-11/h3-4,6,10-11,13,18H,5,7-9H2,1-2H3,(H,19,24)(H,20,23)/t11-,13-/m0/s1
InChIKeyZEYQWJUCBCBJGJ-AAEUAGOBSA-N
XLogP0.40
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
2-[4-(3-methyl-4-nitrophenyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]-N-propan-2-ylacetamide
CID 173464631
5-hydroxy-2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 107076483
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
CID 43567862
2-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-[3-(piperidin-1-ylmethyl)azetidin-1-yl]benzamide
CID 67415708
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate
CID 155401523
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
1-[5-(2,5-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613666

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 67115047) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is CC(C)NC(=O)CNC(=O)c1cc(N2C[C@@H]3C[C@H]2CN3)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is ZEYQWJUCBCBJGJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-10(2)20-16(23)8-19-17(24)14-6-12(3-4-15(14)22(25)26)21-9-11-5-13(21)7-18-11/h3-4,6,10-11,13,18H,5,7-9H2,1-2H3,(H,19,24)(H,20,23)/t11-,13-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 361.40 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 67115047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).