14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C24H25ClN4O3S — CID 4896185

IUPAC14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCOCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN4O3S/c1-13-17-12-32-24(2,3)11-16(17)18-19-20(33-21(18)27-13)22(30)29(15-7-5-6-14(25)10-15)23(28-19)26-8-9-31-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,26,28)
InChIKeyXQYBIZZTFNPLTN-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.87
Rot. Bonds5

About 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 4896185) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID4896185
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCOCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN4O3S/c1-13-17-12-32-24(2,3)11-16(17)18-19-20(33-21(18)27-13)22(30)29(15-7-5-6-14(25)10-15)23(28-19)26-8-9-31-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,26,28)
InChIKeyXQYBIZZTFNPLTN-UHFFFAOYSA-N
XLogP4.87
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 4896185) is 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is COCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is XQYBIZZTFNPLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-13-17-12-32-24(2,3)11-16(17)18-19-20(33-21(18)27-13)22(30)29(15-7-5-6-14(25)10-15)23(28-19)26-8-9-31-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,26,28).
What are the key properties of 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 485.01 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-chlorophenyl)-15-(2-methoxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 4896185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).