(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C27H27ClN2O3 — CID 6589092

IUPAC(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21
InChIInChI=1S/C27H27ClN2O3/c1-14-6-11-19-18(12-14)15(2)13-20-21-22(23(30(19)20)24(31)27(3,4)5)26(33)29(25(21)32)17-9-7-16(28)8-10-17/h6-13,20-23H,1-5H3/t20-,21-,22-,23+/m1/s1
InChIKeyQUJRAPHNHYOQJU-ODAXIHTASA-N
MW462.98 g/mol
LogP5.04
Rot. Bonds2

About (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 6589092) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID6589092
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESCC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21
InChIInChI=1S/C27H27ClN2O3/c1-14-6-11-19-18(12-14)15(2)13-20-21-22(23(30(19)20)24(31)27(3,4)5)26(33)29(25(21)32)17-9-7-16(28)8-10-17/h6-13,20-23H,1-5H3/t20-,21-,22-,23+/m1/s1
InChIKeyQUJRAPHNHYOQJU-ODAXIHTASA-N
XLogP5.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 6589092) is (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CC1=C[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H](C(=O)C(C)(C)C)N2c2ccc(C)cc21.
What is the InChIKey of (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is QUJRAPHNHYOQJU-ODAXIHTASA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-14-6-11-19-18(12-14)15(2)13-20-21-22(23(30(19)20)24(31)27(3,4)5)26(33)29(25(21)32)17-9-7-16(28)8-10-17/h6-13,20-23H,1-5H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 462.98 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,15R,16S)-13-(4-chlorophenyl)-16-(2,2-dimethylpropanoyl)-5,8-dimethyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 6589092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).