ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate

C23H23ClN4O3 — CID 162809614

IUPACethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]23CCC[C@@H]2C(=O)N(C)c2ccccc2N13
InChIInChI=1S/C23H23ClN4O3/c1-3-31-22(30)20-25-28(16-12-10-15(24)11-13-16)23-14-6-7-17(23)21(29)26(2)18-8-4-5-9-19(18)27(20)23/h4-5,8-13,17H,3,6-7,14H2,1-2H3/t17-,23+/m1/s1
InChIKeyYFOLEAXPQVQHGH-HXOBKFHXSA-N
MW438.92 g/mol
LogP4.02
Rot. Bonds3

About ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate

ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate (PubChem CID 162809614) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate
PubChem CID162809614
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Nameethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]23CCC[C@@H]2C(=O)N(C)c2ccccc2N13
InChIInChI=1S/C23H23ClN4O3/c1-3-31-22(30)20-25-28(16-12-10-15(24)11-13-16)23-14-6-7-17(23)21(29)26(2)18-8-4-5-9-19(18)27(20)23/h4-5,8-13,17H,3,6-7,14H2,1-2H3/t17-,23+/m1/s1
InChIKeyYFOLEAXPQVQHGH-HXOBKFHXSA-N
XLogP4.02
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate?
The IUPAC name of ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate (CID 162809614) is ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate.
What is the SMILES notation for ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate?
The canonical SMILES for ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]23CCC[C@@H]2C(=O)N(C)c2ccccc2N13.
What is the InChIKey of ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate?
The InChIKey is YFOLEAXPQVQHGH-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-3-31-22(30)20-25-28(16-12-10-15(24)11-13-16)23-14-6-7-17(23)21(29)26(2)18-8-4-5-9-19(18)27(20)23/h4-5,8-13,17H,3,6-7,14H2,1-2H3/t17-,23+/m1/s1.
What are the key properties of ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate?
ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate is sourced from PubChem (CID 162809614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).