(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene

C20H33N — CID 143718545

IUPAC(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene
SMILESC/C1=N/[C@@]23CC[C@@H]4CCCC[C@]4(C)[C@H]2CC[C@H]3CCCC1
InChIInChI=1S/C20H33N/c1-15-7-3-4-9-17-10-11-18-19(2)13-6-5-8-16(19)12-14-20(17,18)21-15/h16-18H,3-14H2,1-2H3/b21-15-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyGPOIADQAUKXFAL-AFWBYILBSA-N
MW287.49 g/mol
LogP5.78
Rot. Bonds

About (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene

(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene (PubChem CID 143718545) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene.

Molecular Properties

Compound Name(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene
PubChem CID143718545
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene
SMILESC/C1=N/[C@@]23CC[C@@H]4CCCC[C@]4(C)[C@H]2CC[C@H]3CCCC1
InChIInChI=1S/C20H33N/c1-15-7-3-4-9-17-10-11-18-19(2)13-6-5-8-16(19)12-14-20(17,18)21-15/h16-18H,3-14H2,1-2H3/b21-15-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyGPOIADQAUKXFAL-AFWBYILBSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene?
The IUPAC name of (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene (CID 143718545) is (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene.
What is the SMILES notation for (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene?
The canonical SMILES for (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene is C/C1=N/[C@@]23CC[C@@H]4CCCC[C@]4(C)[C@H]2CC[C@H]3CCCC1.
What is the InChIKey of (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene?
The InChIKey is GPOIADQAUKXFAL-AFWBYILBSA-N. The full InChI is InChI=1S/C20H33N/c1-15-7-3-4-9-17-10-11-18-19(2)13-6-5-8-16(19)12-14-20(17,18)21-15/h16-18H,3-14H2,1-2H3/b21-15-/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene?
(1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene has a molecular weight of 287.49 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,11R,12S,17S)-3,12-dimethyl-2-azatetracyclo[9.8.0.01,8.012,17]nonadec-2-ene is sourced from PubChem (CID 143718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).