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

C22H33NO — CID 59678805

IUPAC(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H33NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h4,14,17-20H,5-13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyMNRTXGFYBPMISG-LJZXKFISSA-N
MW327.51 g/mol
LogP4.45
Rot. Bonds

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

(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one (PubChem CID 59678805) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one
PubChem CID59678805
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H33NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h4,14,17-20H,5-13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyMNRTXGFYBPMISG-LJZXKFISSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one?
The IUPAC name of (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one (CID 59678805) is (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one.
What is the SMILES notation for (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one?
The canonical SMILES for (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23CN1C.
What is the InChIKey of (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one?
The InChIKey is MNRTXGFYBPMISG-LJZXKFISSA-N. The full InChI is InChI=1S/C22H33NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h4,14,17-20H,5-13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one?
(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one has a molecular weight of 327.51 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-one is sourced from PubChem (CID 59678805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).