ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate

C24H23ClN4O4 — CID 46193561

IUPACethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate
SMILESCCOC(=O)C1=NN2c3ccc(Cl)cc3C(=O)N3[C@@H](N(C)C(=O)[C@@H]3C)[C@@]2(c2ccccc2)C1
InChIInChI=1S/C24H23ClN4O4/c1-4-33-22(32)18-13-24(15-8-6-5-7-9-15)23-27(3)20(30)14(2)28(23)21(31)17-12-16(25)10-11-19(17)29(24)26-18/h5-12,14,23H,4,13H2,1-3H3/t14-,23+,24-/m0/s1
InChIKeyUMWHPWWDLVRCIL-NDMGQTORSA-N
MW466.93 g/mol
LogP3.01
Rot. Bonds3

About ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate

ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate (PubChem CID 46193561) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate
PubChem CID46193561
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Nameethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate
SMILESCCOC(=O)C1=NN2c3ccc(Cl)cc3C(=O)N3[C@@H](N(C)C(=O)[C@@H]3C)[C@@]2(c2ccccc2)C1
InChIInChI=1S/C24H23ClN4O4/c1-4-33-22(32)18-13-24(15-8-6-5-7-9-15)23-27(3)20(30)14(2)28(23)21(31)17-12-16(25)10-11-19(17)29(24)26-18/h5-12,14,23H,4,13H2,1-3H3/t14-,23+,24-/m0/s1
InChIKeyUMWHPWWDLVRCIL-NDMGQTORSA-N
XLogP3.01
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate with MolForge

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Related Compounds

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ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
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ethyl 2-(2,4-dichlorophenyl)-3-methyl-3-phenyl-1H-pyrazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate?
The IUPAC name of ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate (CID 46193561) is ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate?
The canonical SMILES for ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate is CCOC(=O)C1=NN2c3ccc(Cl)cc3C(=O)N3[C@@H](N(C)C(=O)[C@@H]3C)[C@@]2(c2ccccc2)C1.
What is the InChIKey of ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate?
The InChIKey is UMWHPWWDLVRCIL-NDMGQTORSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-4-33-22(32)18-13-24(15-8-6-5-7-9-15)23-27(3)20(30)14(2)28(23)21(31)17-12-16(25)10-11-19(17)29(24)26-18/h5-12,14,23H,4,13H2,1-3H3/t14-,23+,24-/m0/s1.
What are the key properties of ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate?
ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate has a molecular weight of 466.93 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7R,10S)-15-chloro-8,10-dimethyl-9,12-dioxo-6-phenyl-2,3,8,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,14,16-tetraene-4-carboxylate is sourced from PubChem (CID 46193561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).