2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C35H43Cl2N5O6 — CID 123937634

About 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123937634) has the molecular formula C35H43Cl2N5O6 and a molecular weight of 700.66 g/mol. Its IUPAC name is 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123937634
• Molecular Formula: C35H43Cl2N5O6
• Molecular Weight: 700.66 g/mol
• Exact Mass: 699.26
• IUPAC Name: 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(NC(=O)C(NC(=O)Cc1cccc(-c2cc3cc(C(C)O)ccc3cn2)c1)C(C)C)C(=O)N1CCCC(C(=O)OCC(C)(Cl)Cl)N1
• InChI: InChI=1S/C35H43Cl2N5O6/c1-20(2)31(32(45)39-21(3)33(46)42-13-7-10-28(41-42)34(47)48-19-35(5,36)37)40-30(44)15-23-8-6-9-25(14-23)29-17-27-16-24(22(4)43)11-12-26(27)18-38-29/h6,8-9,11-12,14,16-18,20-22,28,31,41,43H,7,10,13,15,19H2,1-5H3,(H,39,45)(H,40,44)
• InChIKey: CTMLFGPZUWGQRX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123937634) is 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(NC(=O)C(NC(=O)Cc1cccc(-c2cc3cc(C(C)O)ccc3cn2)c1)C(C)C)C(=O)N1CCCC(C(=O)OCC(C)(Cl)Cl)N1.

What is the InChIKey of 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is CTMLFGPZUWGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N5O6/c1-20(2)31(32(45)39-21(3)33(46)42-13-7-10-28(41-42)34(47)48-19-35(5,36)37)40-30(44)15-23-8-6-9-25(14-23)29-17-27-16-24(22(4)43)11-12-26(27)18-38-29/h6,8-9,11-12,14,16-18,20-22,28,31,41,43H,7,10,13,15,19H2,1-5H3,(H,39,45)(H,40,44).

What are the key properties of 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 700.66 g/mol, XLogP of 4.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123937634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).