(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one

C22H34N2O — CID 44562525

IUPAC(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C22H34N2O/c1-21-10-8-15(23-2)12-14(21)4-5-16-17(21)9-11-22-13-24(3)20(25)19(22)7-6-18(16)22/h4,15-19,23H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,21-,22+/m0/s1
InChIKeyYLAZTJOMKRZOCO-IRJMEDETSA-N
MW342.53 g/mol
LogP3.61
Rot. Bonds1

About (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one

(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one (PubChem CID 44562525) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one.

Molecular Properties

Compound Name(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one
PubChem CID44562525
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C22H34N2O/c1-21-10-8-15(23-2)12-14(21)4-5-16-17(21)9-11-22-13-24(3)20(25)19(22)7-6-18(16)22/h4,15-19,23H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,21-,22+/m0/s1
InChIKeyYLAZTJOMKRZOCO-IRJMEDETSA-N
XLogP3.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one?
The IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one (CID 44562525) is (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one.
What is the SMILES notation for (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one?
The canonical SMILES for (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one is CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1.
What is the InChIKey of (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one?
The InChIKey is YLAZTJOMKRZOCO-IRJMEDETSA-N. The full InChI is InChI=1S/C22H34N2O/c1-21-10-8-15(23-2)12-14(21)4-5-16-17(21)9-11-22-13-24(3)20(25)19(22)7-6-18(16)22/h4,15-19,23H,5-13H2,1-3H3/t15-,16+,17-,18-,19+,21-,22+/m0/s1.
What are the key properties of (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one?
(1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one has a molecular weight of 342.53 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,12S,13R,16S)-7,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-6-one is sourced from PubChem (CID 44562525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).