2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide

C26H22Cl2N2O5 — CID 1301028

IUPAC2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C26H22Cl2N2O5/c1-13(23(31)14-5-8-18(35-2)9-6-14)29(24(32)19-10-7-17(27)12-20(19)28)30-25(33)21-15-3-4-16(11-15)22(21)26(30)34/h3-10,12-13,15-16,21-22H,11H2,1-2H3/t13-,15-,16+,21+,22-/m1/s1
InChIKeyGQWZTKXVILGAJN-KCCLLPNUSA-N
MW513.38 g/mol
LogP4.44
Rot. Bonds6

About 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide

2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 1301028) has the molecular formula C26H22Cl2N2O5 and a molecular weight of 513.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID1301028
Molecular FormulaC26H22Cl2N2O5
Molecular Weight513.38 g/mol
Exact Mass512.09
IUPAC Name2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C26H22Cl2N2O5/c1-13(23(31)14-5-8-18(35-2)9-6-14)29(24(32)19-10-7-17(27)12-20(19)28)30-25(33)21-15-3-4-16(11-15)22(21)26(30)34/h3-10,12-13,15-16,21-22H,11H2,1-2H3/t13-,15-,16+,21+,22-/m1/s1
InChIKeyGQWZTKXVILGAJN-KCCLLPNUSA-N
XLogP4.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

2-chloro-N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
CID 98181097
2-chloro-N-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-oxo-1-phenylbutan-2-yl]benzamide
CID 98181092
2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
1-(2,4-dichlorophenyl)-4-(4-methoxybenzoyl)-3-methylpiperazin-2-one
CID 46036549
(1R,2S,6S,7R)-4-[5-chloro-2-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105931
(1R,2S,6S,7R)-4-[5-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105932
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
2,4-dichloro-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110291126
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455
(1R,2S,6R,7R)-4-[5-chloro-2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98105933

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 1301028) is 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide is COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is GQWZTKXVILGAJN-KCCLLPNUSA-N. The full InChI is InChI=1S/C26H22Cl2N2O5/c1-13(23(31)14-5-8-18(35-2)9-6-14)29(24(32)19-10-7-17(27)12-20(19)28)30-25(33)21-15-3-4-16(11-15)22(21)26(30)34/h3-10,12-13,15-16,21-22H,11H2,1-2H3/t13-,15-,16+,21+,22-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide?
2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 513.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 1301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).