(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C24H22N4O5 — CID 98456952

IUPAC(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H22N4O5/c1-24(2,3)21(29)20-18-17(19-16-10-5-4-7-13(16)12-25-27(19)20)22(30)26(23(18)31)14-8-6-9-15(11-14)28(32)33/h4-12,17-20H,1-3H3/t17-,18-,19+,20-/m0/s1
InChIKeyIOOAFZCJSSRLCE-HAGHYFMRSA-N
MW446.46 g/mol
LogP3.09
Rot. Bonds3

About (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 98456952) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID98456952
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESCC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C24H22N4O5/c1-24(2,3)21(29)20-18-17(19-16-10-5-4-7-13(16)12-25-27(19)20)22(30)26(23(18)31)14-8-6-9-15(11-14)28(32)33/h4-12,17-20H,1-3H3/t17-,18-,19+,20-/m0/s1
InChIKeyIOOAFZCJSSRLCE-HAGHYFMRSA-N
XLogP3.09
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124824771
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453855
(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100861624
11-(2,2-dimethylpropanoyl)-14-naphthalen-2-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3493228
(1S,11S,12R,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6579862
11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3587362
(1S,11R,12S,16R)-11-(2,2-dimethylpropanoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 11906403
(1S,11R,12S,16S)-N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51556061
N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3850163
tert-butyl (1R,11R,12S,16R)-14-(4-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 41067020
tert-butyl (1S,11S,12R,16S)-14-(4-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 26917030
(1S,11S,12R,16R)-14-(2-chlorophenyl)-11-(2,2-dimethylpropanoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124825459

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 98456952) is (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12.
What is the InChIKey of (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is IOOAFZCJSSRLCE-HAGHYFMRSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-24(2,3)21(29)20-18-17(19-16-10-5-4-7-13(16)12-25-27(19)20)22(30)26(23(18)31)14-8-6-9-15(11-14)28(32)33/h4-12,17-20H,1-3H3/t17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 446.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12S,16S)-11-(2,2-dimethylpropanoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 98456952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).