[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride

C42H70Cl2N2O7S — CID 155899253

IUPAC[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C2OC(c3ccc(OC)cc3)OC12.Cl
InChIInChI=1S/C42H69ClN2O7S.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)49-39-38-37(50-41(51-38)31-23-25-32(48-5)26-24-31)36(52-42(39)53-6)35(29(3)43)44-40(47)33-27-30(21-8-2)28-45(33)4;/h23-26,29-30,33,35-39,41-42H,7-22,27-28H2,1-6H3,(H,44,47);1H
InChIKeyLPKCLSLUZFUNOT-UHFFFAOYSA-N
MW818.00 g/mol
LogP9.61
Rot. Bonds24

About [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride

[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride (PubChem CID 155899253) has the molecular formula C42H70Cl2N2O7S and a molecular weight of 818.00 g/mol. Its IUPAC name is [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride.

Molecular Properties

Compound Name[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride
PubChem CID155899253
Molecular FormulaC42H70Cl2N2O7S
Molecular Weight818.00 g/mol
Exact Mass816.43
IUPAC Name[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C2OC(c3ccc(OC)cc3)OC12.Cl
InChIInChI=1S/C42H69ClN2O7S.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)49-39-38-37(50-41(51-38)31-23-25-32(48-5)26-24-31)36(52-42(39)53-6)35(29(3)43)44-40(47)33-27-30(21-8-2)28-45(33)4;/h23-26,29-30,33,35-39,41-42H,7-22,27-28H2,1-6H3,(H,44,47);1H
InChIKeyLPKCLSLUZFUNOT-UHFFFAOYSA-N
XLogP9.61
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride?
The IUPAC name of [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride (CID 155899253) is [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride.
What is the SMILES notation for [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride?
The canonical SMILES for [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride is CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C2OC(c3ccc(OC)cc3)OC12.Cl.
What is the InChIKey of [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride?
The InChIKey is LPKCLSLUZFUNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69ClN2O7S.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-22-34(46)49-39-38-37(50-41(51-38)31-23-25-32(48-5)26-24-31)36(52-42(39)53-6)35(29(3)43)44-40(47)33-27-30(21-8-2)28-45(33)4;/h23-26,29-30,33,35-39,41-42H,7-22,27-28H2,1-6H3,(H,44,47);1H.
What are the key properties of [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride?
[4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride has a molecular weight of 818.00 g/mol, XLogP of 9.61, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hexadecanoate;hydrochloride is sourced from PubChem (CID 155899253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).