(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

C25H23N3O5 — CID 100861624

IUPAC(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
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=CN12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)22(29)21-19-18(20-17-10-5-4-7-14(17)11-12-26(20)21)23(30)27(24(19)31)15-8-6-9-16(13-15)28(32)33/h4-13,18-21H,1-3H3/t18-,19+,20-,21-/m0/s1
InChIKeyAGYXVVSRSPFRSQ-WOZUAGRISA-N
MW445.48 g/mol
LogP3.73
Rot. Bonds3

About (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

(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 (PubChem CID 100861624) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100861624
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(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
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=CN12
InChIInChI=1S/C25H23N3O5/c1-25(2,3)22(29)21-19-18(20-17-10-5-4-7-14(17)11-12-26(20)21)23(30)27(24(19)31)15-8-6-9-16(13-15)28(32)33/h4-13,18-21H,1-3H3/t18-,19+,20-,21-/m0/s1
InChIKeyAGYXVVSRSPFRSQ-WOZUAGRISA-N
XLogP3.73
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,11S,12R,16S)-11-(2,2-dimethylpropanoyl)-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100848917
14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 3264118
(1R,11R,12S,16S)-14-(3-nitrophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 40599582
(1S,11S,12S,16S)-11-benzoyl-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41029090
11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3728873
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
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40995147
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100883667
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51671457
(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
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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=CN12.
What is the InChIKey of (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?
The InChIKey is AGYXVVSRSPFRSQ-WOZUAGRISA-N. The full InChI is InChI=1S/C25H23N3O5/c1-25(2,3)22(29)21-19-18(20-17-10-5-4-7-14(17)11-12-26(20)21)23(30)27(24(19)31)15-8-6-9-16(13-15)28(32)33/h4-13,18-21H,1-3H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100861624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).