(1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H36Cl3N3O4 — CID 142670246

About (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670246) has the molecular formula C34H36Cl3N3O4 and a molecular weight of 657.04 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 142670246
• Molecular Formula: C34H36Cl3N3O4
• Molecular Weight: 657.04 g/mol
• Exact Mass: 655.18
• IUPAC Name: (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)NCCCc3ccccc3Cl)[C@@H](C1)N2
• InChI: InChI=1S/C34H36Cl3N3O4/c1-21-16-29(36)33(30(37)17-21)44-15-14-43-26-11-9-23(10-12-26)27-18-25-19-40(22(2)41)20-31(39-25)32(27)34(42)38-13-5-7-24-6-3-4-8-28(24)35/h3-4,6,8-12,16-17,25,31,39H,5,7,13-15,18-20H2,1-2H3,(H,38,42)/t25-,31-/m1/s1
• InChIKey: DQTUHPHEOXMTSE-OOWIMERYSA-N
• XLogP: 6.51
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.04
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670246) is (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)NCCCc3ccccc3Cl)[C@@H](C1)N2.

What is the InChIKey of (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is DQTUHPHEOXMTSE-OOWIMERYSA-N. The full InChI is InChI=1S/C34H36Cl3N3O4/c1-21-16-29(36)33(30(37)17-21)44-15-14-43-26-11-9-23(10-12-26)27-18-25-19-40(22(2)41)20-31(39-25)32(27)34(42)38-13-5-7-24-6-3-4-8-28(24)35/h3-4,6,8-12,16-17,25,31,39H,5,7,13-15,18-20H2,1-2H3,(H,38,42)/t25-,31-/m1/s1.

What are the key properties of (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 657.04 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-acetyl-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142670246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).