(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide

C31H36Cl2N4O — CID 44534579

About (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534579) has the molecular formula C31H36Cl2N4O and a molecular weight of 551.56 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 44534579
• Molecular Formula: C31H36Cl2N4O
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.23
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide
• SMILES: Cn1c(C2C[C@H]3CC[C@H](C2)N3CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
• InChI: InChI=1S/C31H36Cl2N4O/c1-36-29-5-3-2-4-28(29)35-31(36)22-17-24-12-13-25(18-22)37(24)19-21-6-10-23(11-7-21)34-30(38)15-9-20-8-14-26(32)27(33)16-20/h2-5,8-9,14-16,21-25H,6-7,10-13,17-19H2,1H3,(H,34,38)/b15-9+/t21?,23?,24-,25-/m1/s1
• InChIKey: RMVZOBKRJVQYMT-SKRKQVRFSA-N
• XLogP: 6.98
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534579) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide is Cn1c(C2C[C@H]3CC[C@H](C2)N3CC2CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?

The InChIKey is RMVZOBKRJVQYMT-SKRKQVRFSA-N. The full InChI is InChI=1S/C31H36Cl2N4O/c1-36-29-5-3-2-4-28(29)35-31(36)22-17-24-12-13-25(18-22)37(24)19-21-6-10-23(11-7-21)34-30(38)15-9-20-8-14-26(32)27(33)16-20/h2-5,8-9,14-16,21-25H,6-7,10-13,17-19H2,1H3,(H,34,38)/b15-9+/t21?,23?,24-,25-/m1/s1.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide?

(E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 551.56 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(1R,5R)-3-(1-methylbenzimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).