(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene

C22H35N — CID 21116896

IUPAC(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5CCC=C[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H35N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h5,12,15-20H,4,6-11,13-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyOYRPJLKEFMZQJL-PFKVMXGZSA-N
MW313.53 g/mol
LogP5.13
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-14-ene

(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene (PubChem CID 21116896) has the molecular formula C22H35N and a molecular weight of 313.53 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-14-ene.

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-14-ene
PubChem CID21116896
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
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-14-ene
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5CCC=C[C@]5(C)[C@H]4CC[C@]23CN1C
InChIInChI=1S/C22H35N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h5,12,15-20H,4,6-11,13-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyOYRPJLKEFMZQJL-PFKVMXGZSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-14-ene 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-14-ene?
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-14-ene (CID 21116896) is (1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene.
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-14-ene?
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-14-ene is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5CCC=C[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-14-ene?
The InChIKey is OYRPJLKEFMZQJL-PFKVMXGZSA-N. The full InChI is InChI=1S/C22H35N/c1-15-18-9-10-20-17-8-7-16-6-4-5-12-21(16,2)19(17)11-13-22(18,20)14-23(15)3/h5,12,15-20H,4,6-11,13-14H2,1-3H3/t15-,16?,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-14-ene?
(1R,2S,5S,6S,9R,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-14-ene has a molecular weight of 313.53 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 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-14-ene is sourced from PubChem (CID 21116896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).