[1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

C30H34Cl2N4O6 — CID 22175452

About [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 22175452) has the molecular formula C30H34Cl2N4O6 and a molecular weight of 617.53 g/mol. Its IUPAC name is [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 22175452
• Molecular Formula: C30H34Cl2N4O6
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.19
• IUPAC Name: [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
• SMILES: CCCCOc1c(C(NC(=O)O)C(C)(C)C)n(CCC(=O)C2C(C(N)=O)=Cn3cccc32)c(=O)c2cc(Cl)c(Cl)cc12
• InChI: InChI=1S/C30H34Cl2N4O6/c1-5-6-12-42-25-16-13-19(31)20(32)14-17(16)28(39)36(24(25)26(30(2,3)4)34-29(40)41)11-9-22(37)23-18(27(33)38)15-35-10-7-8-21(23)35/h7-8,10,13-15,23,26,34H,5-6,9,11-12H2,1-4H3,(H2,33,38)(H,40,41)
• InChIKey: WWYHIXIDGMJZRP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 145.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
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 [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 22175452) is [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is CCCCOc1c(C(NC(=O)O)C(C)(C)C)n(CCC(=O)C2C(C(N)=O)=Cn3cccc32)c(=O)c2cc(Cl)c(Cl)cc12.

What is the InChIKey of [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is WWYHIXIDGMJZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O6/c1-5-6-12-42-25-16-13-19(31)20(32)14-17(16)28(39)36(24(25)26(30(2,3)4)34-29(40)41)11-9-22(37)23-18(27(33)38)15-35-10-7-8-21(23)35/h7-8,10,13-15,23,26,34H,5-6,9,11-12H2,1-4H3,(H2,33,38)(H,40,41).

What are the key properties of [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?

[1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 617.53 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-butoxy-2-[3-(2-carbamoyl-1H-pyrrolizin-1-yl)-3-oxopropyl]-6,7-dichloro-1-oxoisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 22175452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).