(1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H45N3O6 — CID 91445907

About (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91445907) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 91445907
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: COc1ccccc1CCN(C)C(=O)C1=C(c2ccc(OCCCOCc3ccccc3OC)cc2)C[C@@H]2CN(C(C)=O)C[C@H]1N2
• InChI: InChI=1S/C37H45N3O6/c1-26(41)40-23-30-22-32(36(33(24-40)38-30)37(42)39(2)19-18-28-10-5-7-12-34(28)43-3)27-14-16-31(17-15-27)46-21-9-20-45-25-29-11-6-8-13-35(29)44-4/h5-8,10-17,30,33,38H,9,18-25H2,1-4H3/t30-,33-/m1/s1
• InChIKey: CMSKILCJOQKTNM-LXANVCGNSA-N
• XLogP: 4.74
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91445907) is (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1ccccc1CCN(C)C(=O)C1=C(c2ccc(OCCCOCc3ccccc3OC)cc2)C[C@@H]2CN(C(C)=O)C[C@H]1N2.

What is the InChIKey of (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is CMSKILCJOQKTNM-LXANVCGNSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-26(41)40-23-30-22-32(36(33(24-40)38-30)37(42)39(2)19-18-28-10-5-7-12-34(28)43-3)27-14-16-31(17-15-27)46-21-9-20-45-25-29-11-6-8-13-35(29)44-4/h5-8,10-17,30,33,38H,9,18-25H2,1-4H3/t30-,33-/m1/s1.

What are the key properties of (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 627.78 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-acetyl-N-[2-(2-methoxyphenyl)ethyl]-7-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91445907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).