2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

C36H44Cl2N6O6 — CID 123925048

IUPAC2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(NC(=O)C(Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc(C(C)O)ccc2cn1)C(=O)N1CCCC(C(=O)OCC(C)(Cl)Cl)N1
InChIInChI=1S/C36H44Cl2N6O6/c1-22(32(47)44-15-7-9-29(43-44)33(48)50-21-36(5,37)38)41-31(46)30(16-24-8-6-14-39-19-24)42-34(49)35(3,4)13-12-28-18-27-17-25(23(2)45)10-11-26(27)20-40-28/h6,8,10-14,17-20,22-23,29-30,43,45H,7,9,15-16,21H2,1-5H3,(H,41,46)(H,42,49)
InChIKeyKSNFOYVHRXJDHE-UHFFFAOYSA-N
MW727.69 g/mol
LogP4.19
Rot. Bonds13

About 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123925048) has the molecular formula C36H44Cl2N6O6 and a molecular weight of 727.69 g/mol. Its IUPAC name is 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID123925048
Molecular FormulaC36H44Cl2N6O6
Molecular Weight727.69 g/mol
Exact Mass726.27
IUPAC Name2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(NC(=O)C(Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc(C(C)O)ccc2cn1)C(=O)N1CCCC(C(=O)OCC(C)(Cl)Cl)N1
InChIInChI=1S/C36H44Cl2N6O6/c1-22(32(47)44-15-7-9-29(43-44)33(48)50-21-36(5,37)38)41-31(46)30(16-24-8-6-14-39-19-24)42-34(49)35(3,4)13-12-28-18-27-17-25(23(2)45)10-11-26(27)20-40-28/h6,8,10-14,17-20,22-23,29-30,43,45H,7,9,15-16,21H2,1-5H3,(H,41,46)(H,42,49)
InChIKeyKSNFOYVHRXJDHE-UHFFFAOYSA-N
XLogP4.19
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.69
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123925048) is 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(NC(=O)C(Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc(C(C)O)ccc2cn1)C(=O)N1CCCC(C(=O)OCC(C)(Cl)Cl)N1.
What is the InChIKey of 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is KSNFOYVHRXJDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N6O6/c1-22(32(47)44-15-7-9-29(43-44)33(48)50-21-36(5,37)38)41-31(46)30(16-24-8-6-14-39-19-24)42-34(49)35(3,4)13-12-28-18-27-17-25(23(2)45)10-11-26(27)20-40-28/h6,8,10-14,17-20,22-23,29-30,43,45H,7,9,15-16,21H2,1-5H3,(H,41,46)(H,42,49).
What are the key properties of 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 727.69 g/mol, XLogP of 4.19, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloropropyl 1-[2-[[2-[[4-[6-(1-hydroxyethyl)isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123925048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).