(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H25ClN2O4 — CID 6358477

IUPAC(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C26H25ClN2O4/c1-26(2,3)23(30)22-20-19(21-16-8-6-5-7-14(16)11-12-28(21)22)24(31)29(25(20)32)17-13-15(27)9-10-18(17)33-4/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m0/s1
InChIKeyQYHBXRKBQHUVCN-CBPXPLCBSA-N
MW464.95 g/mol
LogP4.48
Rot. Bonds3

About (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6358477) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID6358477
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)C(C)(C)C
InChIInChI=1S/C26H25ClN2O4/c1-26(2,3)23(30)22-20-19(21-16-8-6-5-7-14(16)11-12-28(21)22)24(31)29(25(20)32)17-13-15(27)9-10-18(17)33-4/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m0/s1
InChIKeyQYHBXRKBQHUVCN-CBPXPLCBSA-N
XLogP4.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

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Related Compounds

14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4638519
(1S,11R,12S,16S)-14-(2,4-dimethoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 93010622
14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3744749
(1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 124798525
11-(2,2-dimethylpropanoyl)-14-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3716811
N-(5-chloro-2-methoxyphenyl)-14-(4-methylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 4041391
(1R,11S,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41095513
(1S,11R,12R,16S)-14-(2-bromo-4-methylphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98893991
(1R,11S,12R,16S)-11-(3-bromo-4-methoxybenzoyl)-14-(2,4-dichlorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124822990
(1S,11S,12S,16S)-11-acetyl-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41021696
(1S,11S,12R,16S)-N-(5-chloro-2-methoxyphenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 98178262
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4615834

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6358477) is (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)C(C)(C)C.
What is the InChIKey of (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is QYHBXRKBQHUVCN-CBPXPLCBSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-26(2,3)23(30)22-20-19(21-16-8-6-5-7-14(16)11-12-28(21)22)24(31)29(25(20)32)17-13-15(27)9-10-18(17)33-4/h5-13,19-22H,1-4H3/t19-,20+,21+,22-/m0/s1.
What are the key properties of (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 464.95 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16S)-14-(5-chloro-2-methoxyphenyl)-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6358477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).