N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide

C24H21ClN4O5 — CID 98171786

IUPACN-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O5/c25-16-4-6-17(7-5-16)27-22(30)15-3-8-18(19(12-15)29(33)34)26-9-10-28-23(31)20-13-1-2-14(11-13)21(20)24(28)32/h1-8,12-14,20-21,26H,9-11H2,(H,27,30)/t13-,14-,20-,21+/m0/s1
InChIKeyOJWIUZNOWJJSHI-MFRYECHYSA-N
MW480.91 g/mol
LogP3.72
Rot. Bonds7

About N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide

N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide (PubChem CID 98171786) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
PubChem CID98171786
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC NameN-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21ClN4O5/c25-16-4-6-17(7-5-16)27-22(30)15-3-8-18(19(12-15)29(33)34)26-9-10-28-23(31)20-13-1-2-14(11-13)21(20)24(28)32/h1-8,12-14,20-21,26H,9-11H2,(H,27,30)/t13-,14-,20-,21+/m0/s1
InChIKeyOJWIUZNOWJJSHI-MFRYECHYSA-N
XLogP3.72
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98165673
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2968642
4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27088277
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 92514041
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
CID 27105632
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
CID 59529894
N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 51180240
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98174099
N-cyclohexyl-4-[2-(2,5-dioxopyrrolidin-1-yl)ethylamino]-3-nitrobenzamide
CID 2969865

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide (CID 98171786) is N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide is O=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide?
The InChIKey is OJWIUZNOWJJSHI-MFRYECHYSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c25-16-4-6-17(7-5-16)27-22(30)15-3-8-18(19(12-15)29(33)34)26-9-10-28-23(31)20-13-1-2-14(11-13)21(20)24(28)32/h1-8,12-14,20-21,26H,9-11H2,(H,27,30)/t13-,14-,20-,21+/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide?
N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide has a molecular weight of 480.91 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide is sourced from PubChem (CID 98171786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).