(2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide

C30H30Cl2N4O6 — CID 69365467

About (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 69365467) has the molecular formula C30H30Cl2N4O6 and a molecular weight of 613.50 g/mol. Its IUPAC name is (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 69365467
• Molecular Formula: C30H30Cl2N4O6
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.15
• IUPAC Name: (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CCC(=O)N2CCC[C@H]2C(N)=O)c(=O)c2cc(Cl)c(Cl)cc12
• InChI: InChI=1S/C30H30Cl2N4O6/c1-2-3-13-42-26-19-14-21(31)22(32)15-20(19)30(41)35(12-10-25(37)34-11-6-9-23(34)27(33)38)24(26)16-36-28(39)17-7-4-5-8-18(17)29(36)40/h4-5,7-8,14-15,23H,2-3,6,9-13,16H2,1H3,(H2,33,38)/t23-/m0/s1
• InChIKey: IMQGBYZNLBQCLQ-QHCPKHFHSA-N
• XLogP: 4.15
• TPSA: 132.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide (CID 69365467) is (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide is CCCCOc1c(CN2C(=O)c3ccccc3C2=O)n(CCC(=O)N2CCC[C@H]2C(N)=O)c(=O)c2cc(Cl)c(Cl)cc12.

What is the InChIKey of (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IMQGBYZNLBQCLQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30Cl2N4O6/c1-2-3-13-42-26-19-14-21(31)22(32)15-20(19)30(41)35(12-10-25(37)34-11-6-9-23(34)27(33)38)24(26)16-36-28(39)17-7-4-5-8-18(17)29(36)40/h4-5,7-8,14-15,23H,2-3,6,9-13,16H2,1H3,(H2,33,38)/t23-/m0/s1.

What are the key properties of (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 613.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[4-butoxy-6,7-dichloro-3-[(1,3-dioxoisoindol-2-yl)methyl]-1-oxoisoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69365467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).