(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one

C22H34N2O — CID 132918179

IUPAC(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(C)NC(=O)[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C22H34N2O/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(25)24-13/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13?,15-,16+,17+,18-,19-,21-,22-/m0/s1
InChIKeyDVFNLHMIYCDEMD-NVBNDIDUSA-N
MW342.53 g/mol
LogP3.65
Rot. Bonds1

About (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one

(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one (PubChem CID 132918179) 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)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one.

Molecular Properties

Compound Name(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
PubChem CID132918179
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
SMILESCN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(C)NC(=O)[C@@]54CC[C@@H]32)C1
InChIInChI=1S/C22H34N2O/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(25)24-13/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13?,15-,16+,17+,18-,19-,21-,22-/m0/s1
InChIKeyDVFNLHMIYCDEMD-NVBNDIDUSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one with MolForge

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Related Compounds

(2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
CID 118701445
(5S,9R,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 5316046
(3S,10R,13S,17S)-17-bromo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934576
N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 162964382
N-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide
CID 144759546
3-iodo-10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142315351
N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide
CID 15838726
N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 162957405
methyl (3R,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124899254
methyl (8R,9R,10R,13S,14S)-3,10,13-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carboxylate
CID 67931064
methyl (3S,8R,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 929098
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
The IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one (CID 132918179) is (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one.
What is the SMILES notation for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
The canonical SMILES for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one is CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(C)NC(=O)[C@@]54CC[C@@H]32)C1.
What is the InChIKey of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
The InChIKey is DVFNLHMIYCDEMD-NVBNDIDUSA-N. The full InChI is InChI=1S/C22H34N2O/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(25)24-13/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)/t13?,15-,16+,17+,18-,19-,21-,22-/m0/s1.
What are the key properties of (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
(1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one has a molecular weight of 342.53 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one is sourced from PubChem (CID 132918179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).