2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate

C39H52ClN3O6 — CID 21447927

IUPAC2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)C3CCCCN3C2=O)c1
InChIInChI=1S/C39H52ClN3O6/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)27-49-38(47)30-23-24-31(40)32(26-30)41-36(45)34(35(44)29-20-14-11-15-21-29)43-37(46)33-22-16-17-25-42(33)39(43)48/h11,14-15,20-21,23-24,26,28,33-34H,3-10,12-13,16-19,22,25,27H2,1-2H3,(H,41,45)
InChIKeyFEJDUQLBTIHOBJ-UHFFFAOYSA-N
MW694.31 g/mol
LogP8.84
Rot. Bonds20

About 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate

2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate (PubChem CID 21447927) has the molecular formula C39H52ClN3O6 and a molecular weight of 694.31 g/mol. Its IUPAC name is 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate
PubChem CID21447927
Molecular FormulaC39H52ClN3O6
Molecular Weight694.31 g/mol
Exact Mass693.35
IUPAC Name2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)C3CCCCN3C2=O)c1
InChIInChI=1S/C39H52ClN3O6/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)27-49-38(47)30-23-24-31(40)32(26-30)41-36(45)34(35(44)29-20-14-11-15-21-29)43-37(46)33-22-16-17-25-42(33)39(43)48/h11,14-15,20-21,23-24,26,28,33-34H,3-10,12-13,16-19,22,25,27H2,1-2H3,(H,41,45)
InChIKeyFEJDUQLBTIHOBJ-UHFFFAOYSA-N
XLogP8.84
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.31
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate (CID 21447927) is 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate is CCCCCCCCC(CCCCCC)COC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)c2ccccc2)N2C(=O)C3CCCCN3C2=O)c1.
What is the InChIKey of 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate?
The InChIKey is FEJDUQLBTIHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN3O6/c1-3-5-7-9-10-13-19-28(18-12-8-6-4-2)27-49-38(47)30-23-24-31(40)32(26-30)41-36(45)34(35(44)29-20-14-11-15-21-29)43-37(46)33-22-16-17-25-42(33)39(43)48/h11,14-15,20-21,23-24,26,28,33-34H,3-10,12-13,16-19,22,25,27H2,1-2H3,(H,41,45).
What are the key properties of 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate?
2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate has a molecular weight of 694.31 g/mol, XLogP of 8.84, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 4-chloro-3-[[2-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)-3-oxo-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 21447927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).