(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide

C36H42ClN3O3 — CID 174033050

IUPAC(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCC/C=C\CN(C)C(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C36H42ClN3O3/c1-4-9-26-20-29(37)13-16-31(26)28-23-40-19-8-6-5-7-18-39(3)35(41)22-32(27-12-17-34(43-24-28)33(40)21-27)36(42)38-30-14-10-25(2)11-15-30/h5,7,10-17,20-21,28,32H,4,6,8-9,18-19,22-24H2,1-3H3,(H,38,42)/b7-5-/t28?,32-/m0/s1
InChIKeyZQJVRPLKUHAFJG-OYUDDAHVSA-N
MW600.20 g/mol
LogP7.50
Rot. Bonds5

About (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide

(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide (PubChem CID 174033050) has the molecular formula C36H42ClN3O3 and a molecular weight of 600.20 g/mol. Its IUPAC name is (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide.

Molecular Properties

Compound Name(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide
PubChem CID174033050
Molecular FormulaC36H42ClN3O3
Molecular Weight600.20 g/mol
Exact Mass599.29
IUPAC Name(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide
SMILESCCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCC/C=C\CN(C)C(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)C1
InChIInChI=1S/C36H42ClN3O3/c1-4-9-26-20-29(37)13-16-31(26)28-23-40-19-8-6-5-7-18-39(3)35(41)22-32(27-12-17-34(43-24-28)33(40)21-27)36(42)38-30-14-10-25(2)11-15-30/h5,7,10-17,20-21,28,32H,4,6,8-9,18-19,22-24H2,1-3H3,(H,38,42)/b7-5-/t28?,32-/m0/s1
InChIKeyZQJVRPLKUHAFJG-OYUDDAHVSA-N
XLogP7.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide?
The IUPAC name of (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide (CID 174033050) is (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide.
What is the SMILES notation for (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide?
The canonical SMILES for (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(CCC/C=C\CN(C)C(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)C1.
What is the InChIKey of (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide?
The InChIKey is ZQJVRPLKUHAFJG-OYUDDAHVSA-N. The full InChI is InChI=1S/C36H42ClN3O3/c1-4-9-26-20-29(37)13-16-31(26)28-23-40-19-8-6-5-7-18-39(3)35(41)22-32(27-12-17-34(43-24-28)33(40)21-27)36(42)38-30-14-10-25(2)11-15-30/h5,7,10-17,20-21,28,32H,4,6,8-9,18-19,22-24H2,1-3H3,(H,38,42)/b7-5-/t28?,32-/m0/s1.
What are the key properties of (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide?
(5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide has a molecular weight of 600.20 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,11S)-18-(4-chloro-2-propylphenyl)-8-methyl-N-(4-methylphenyl)-9-oxo-16-oxa-1,8-diazatricyclo[10.7.2.015,20]henicosa-5,12(21),13,15(20)-tetraene-11-carboxamide is sourced from PubChem (CID 174033050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).