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

C23H36N2O — CID 132918182

IUPAC(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
SMILESCC1NC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C23H36N2O/c1-14-18-7-8-20-17-6-5-15-13-16(25(3)4)9-11-22(15,2)19(17)10-12-23(18,20)21(26)24-14/h5,14,16-20H,6-13H2,1-4H3,(H,24,26)/t14?,16-,17+,18+,19-,20-,22-,23-/m0/s1
InChIKeyBEERHVKGSHXGPX-OXFPABETSA-N
MW356.55 g/mol
LogP3.99
Rot. Bonds1

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

(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one (PubChem CID 132918182) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-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)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
PubChem CID132918182
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
SMILESCC1NC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C23H36N2O/c1-14-18-7-8-20-17-6-5-15-13-16(25(3)4)9-11-22(15,2)19(17)10-12-23(18,20)21(26)24-14/h5,14,16-20H,6-13H2,1-4H3,(H,24,26)/t14?,16-,17+,18+,19-,20-,22-,23-/m0/s1
InChIKeyBEERHVKGSHXGPX-OXFPABETSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.99
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)-16-(dimethylamino)-6,13-dimethyl-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,3S)-2-amino-N,3-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]pentanamide
CID 11775426
(2R,3R)-2-amino-N,3-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]pentanamide
CID 25053488
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]butanamide
CID 25053351
(2S)-2-acetamido-N,4-dimethyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]pentanamide
CID 25053489
(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-6-one
CID 13995914
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
N-[(3beta)-Con-5-enin-3-yl]-N-methylacetamide
CID 25053423
(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
CONESSINE_met004
CID 59678805
Amphiphile, IV
CID 53462247
Amphiphile, III
CID 71463413
Amphiphile, VII
CID 71463418

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-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)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one (CID 132918182) is (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-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)-16-(dimethylamino)-6,13-dimethyl-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)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one is CC1NC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
The InChIKey is BEERHVKGSHXGPX-OXFPABETSA-N. The full InChI is InChI=1S/C23H36N2O/c1-14-18-7-8-20-17-6-5-15-13-16(25(3)4)9-11-22(15,2)19(17)10-12-23(18,20)21(26)24-14/h5,14,16-20H,6-13H2,1-4H3,(H,24,26)/t14?,16-,17+,18+,19-,20-,22-,23-/m0/s1.
What are the key properties of (1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one?
(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one has a molecular weight of 356.55 g/mol, XLogP of 3.99, 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)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one is sourced from PubChem (CID 132918182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).