(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

C27H28N2O5 — CID 93010622

IUPAC(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
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@H]32)c(OC)c1
InChIInChI=1S/C27H28N2O5/c1-27(2,3)24(30)23-21-20(22-17-9-7-6-8-15(17)12-13-28(22)23)25(31)29(26(21)32)18-11-10-16(33-4)14-19(18)34-5/h6-14,20-23H,1-5H3/t20-,21-,22+,23+/m0/s1
InChIKeyATOYITPMNRJLAL-MYDTUXCISA-N
MW460.53 g/mol
LogP3.83
Rot. Bonds4

About (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

(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 (PubChem CID 93010622) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93010622
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@H]32)c(OC)c1
InChIInChI=1S/C27H28N2O5/c1-27(2,3)24(30)23-21-20(22-17-9-7-6-8-15(17)12-13-28(22)23)25(31)29(26(21)32)18-11-10-16(33-4)14-19(18)34-5/h6-14,20-23H,1-5H3/t20-,21-,22+,23+/m0/s1
InChIKeyATOYITPMNRJLAL-MYDTUXCISA-N
XLogP3.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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,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
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
(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
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
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
(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357678
(1S,11S,12S,16S)-14-(3,5-dichlorophenyl)-11-(2,5-dimethoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453921
(1S,11R,12R,16S)-14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 2033749
14-benzyl-11-(2,2-dimethylpropanoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3767036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@H]32)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is ATOYITPMNRJLAL-MYDTUXCISA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(2,3)24(30)23-21-20(22-17-9-7-6-8-15(17)12-13-28(22)23)25(31)29(26(21)32)18-11-10-16(33-4)14-19(18)34-5/h6-14,20-23H,1-5H3/t20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93010622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).