(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene

C24H34N2 — CID 57386694

IUPAC(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene
SMILESC[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1
InChIInChI=1S/C24H34N2/c1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t19-,21-,22?,23+,24+/m0/s1
InChIKeyRLAKJCBHCLESRM-PVDHWCSWSA-N
MW350.55 g/mol
LogP5.56
Rot. Bonds1

About (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene

(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene (PubChem CID 57386694) has the molecular formula C24H34N2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene.

Molecular Properties

Compound Name(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene
PubChem CID57386694
Molecular FormulaC24H34N2
Molecular Weight350.55 g/mol
Exact Mass350.27
IUPAC Name(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene
SMILESC[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1
InChIInChI=1S/C24H34N2/c1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t19-,21-,22?,23+,24+/m0/s1
InChIKeyRLAKJCBHCLESRM-PVDHWCSWSA-N
XLogP5.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene 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 (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene?
The IUPAC name of (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene (CID 57386694) is (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene.
What is the SMILES notation for (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene?
The canonical SMILES for (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene is C[C@]12CCC3[C@@H](CCN4CCCCC[C@]34C)[C@@H]1CC=C2c1cccnc1.
What is the InChIKey of (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene?
The InChIKey is RLAKJCBHCLESRM-PVDHWCSWSA-N. The full InChI is InChI=1S/C24H34N2/c1-23-13-10-22-19(11-16-26-15-5-3-4-12-24(22,26)2)21(23)9-8-20(23)18-7-6-14-25-17-18/h6-8,14,17,19,21-22H,3-5,9-13,15-16H2,1-2H3/t19-,21-,22?,23+,24+/m0/s1.
What are the key properties of (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene?
(2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene has a molecular weight of 350.55 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-ene is sourced from PubChem (CID 57386694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).