2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide

C27H30Cl2N2O3 — CID 50936429

About 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide

2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide (PubChem CID 50936429) has the molecular formula C27H30Cl2N2O3 and a molecular weight of 501.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide
• PubChem CID: 50936429
• Molecular Formula: C27H30Cl2N2O3
• Molecular Weight: 501.45 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C=C(NC(=O)c2ccc(Cl)cc2Cl)C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1
• InChI: InChI=1S/C27H30Cl2N2O3/c1-26(2)13-19-14-27(3,15-26)16-31(19)25(33)23(11-17-5-8-20(34-4)9-6-17)30-24(32)21-10-7-18(28)12-22(21)29/h5-12,19H,13-16H2,1-4H3,(H,30,32)/t19-,27+/m1/s1
• InChIKey: SIMHNKDISCIVMS-WINIVTDRSA-N
• XLogP: 6.20
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide (CID 50936429) is 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccc(Cl)cc2Cl)C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1.

What is the InChIKey of 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide?

The InChIKey is SIMHNKDISCIVMS-WINIVTDRSA-N. The full InChI is InChI=1S/C27H30Cl2N2O3/c1-26(2)13-19-14-27(3,15-26)16-31(19)25(33)23(11-17-5-8-20(34-4)9-6-17)30-24(32)21-10-7-18(28)12-22(21)29/h5-12,19H,13-16H2,1-4H3,(H,30,32)/t19-,27+/m1/s1.

What are the key properties of 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide?

2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide has a molecular weight of 501.45 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-(4-methoxyphenyl)-3-oxo-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 50936429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).