N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

C24H24N2O5 — CID 21176003

IUPACN-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c(OC)c1
InChIInChI=1S/C24H24N2O5/c1-30-17-8-9-18(19(12-17)31-2)25-22(27)15-4-3-5-16(11-15)26-23(28)20-13-6-7-14(10-13)21(20)24(26)29/h3-5,8-9,11-14,20-21H,6-7,10H2,1-2H3,(H,25,27)/t13-,14-,20-,21-/m0/s1
InChIKeyNNBWZAFTPWRKHA-FJAKRLOMSA-N
MW420.47 g/mol
LogP3.49
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide

N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 21176003) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID21176003
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c(OC)c1
InChIInChI=1S/C24H24N2O5/c1-30-17-8-9-18(19(12-17)31-2)25-22(27)15-4-3-5-16(11-15)26-23(28)20-13-6-7-14(10-13)21(20)24(26)29/h3-5,8-9,11-14,20-21H,6-7,10H2,1-2H3,(H,25,27)/t13-,14-,20-,21-/m0/s1
InChIKeyNNBWZAFTPWRKHA-FJAKRLOMSA-N
XLogP3.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98147128
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 7031748
N-(3-chloro-2-methylphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 124724218
N-(3,4-dimethylphenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947140
(2-methoxyphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98335737
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739
N-(2,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4863774
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 11892579
3-[[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 124767384

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 21176003) is N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is NNBWZAFTPWRKHA-FJAKRLOMSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-30-17-8-9-18(19(12-17)31-2)25-22(27)15-4-3-5-16(11-15)26-23(28)20-13-6-7-14(10-13)21(20)24(26)29/h3-5,8-9,11-14,20-21H,6-7,10H2,1-2H3,(H,25,27)/t13-,14-,20-,21-/m0/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 420.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 21176003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).