6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C34H41Cl2N3O7 — CID 69148878

About 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 69148878) has the molecular formula C34H41Cl2N3O7 and a molecular weight of 674.62 g/mol. Its IUPAC name is 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

• Compound Name: 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 69148878
• Molecular Formula: C34H41Cl2N3O7
• Molecular Weight: 674.62 g/mol
• Exact Mass: 673.23
• IUPAC Name: 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C3CN(C(=O)OC(C)(C)C)CC(C2)N3C(=O)O)cc1
• InChI: InChI=1S/C34H41Cl2N3O7/c1-34(2,3)46-33(43)37-19-24-17-26(21-9-13-25(14-10-21)45-16-6-15-44-4)29(28(20-37)39(24)32(41)42)31(40)38(23-11-12-23)18-22-7-5-8-27(35)30(22)36/h5,7-10,13-14,23-24,28H,6,11-12,15-20H2,1-4H3,(H,41,42)
• InChIKey: RYGOBBWGQWRANY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The IUPAC name of 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 69148878) is 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

What is the SMILES notation for 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The canonical SMILES for 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is COCCCOc1ccc(C2=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C3CN(C(=O)OC(C)(C)C)CC(C2)N3C(=O)O)cc1.

What is the InChIKey of 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is RYGOBBWGQWRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O7/c1-34(2,3)46-33(43)37-19-24-17-26(21-9-13-25(14-10-21)45-16-6-15-44-4)29(28(20-37)39(24)32(41)42)31(40)38(23-11-12-23)18-22-7-5-8-27(35)30(22)36/h5,7-10,13-14,23-24,28H,6,11-12,15-20H2,1-4H3,(H,41,42).

What are the key properties of 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 674.62 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 69148878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).