N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C25H26ClN3O5 — CID 19241612

IUPACN-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=O)C2(C)C
InChIInChI=1S/C25H26ClN3O5/c1-24(2)17-11-12-25(24,3)23(32)28(22(17)31)20(13-15-7-5-4-6-8-15)21(30)27-16-9-10-18(26)19(14-16)29(33)34/h4-10,14,17,20H,11-13H2,1-3H3,(H,27,30)
InChIKeyQDODHTUHSFQEEC-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.61
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19241612) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19241612
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=O)C2(C)C
InChIInChI=1S/C25H26ClN3O5/c1-24(2)17-11-12-25(24,3)23(32)28(22(17)31)20(13-15-7-5-4-6-8-15)21(30)27-16-9-10-18(26)19(14-16)29(33)34/h4-10,14,17,20H,11-13H2,1-3H3,(H,27,30)
InChIKeyQDODHTUHSFQEEC-UHFFFAOYSA-N
XLogP4.61
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-iodophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241561
N-naphthalen-1-yl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241605
N-cyclododecyl-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241488
ethyl 2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]benzoate
CID 19241527
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methyl-3-nitrophenyl)-3-phenylpropanamide
CID 2925944
2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19241565
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241686
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 98304774
ethyl 4-(2,4-dimethylphenyl)-2-[[3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19241691
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 124715870

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19241612) is N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CC12CCC(C(=O)N(C(Cc3ccccc3)C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)C1=O)C2(C)C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is QDODHTUHSFQEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-24(2)17-11-12-25(24,3)23(32)28(22(17)31)20(13-15-7-5-4-6-8-15)21(30)27-16-9-10-18(26)19(14-16)29(33)34/h4-10,14,17,20H,11-13H2,1-3H3,(H,27,30).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 483.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19241612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).