(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene

C21H18N4 — CID 14169712

IUPAC(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene
SMILESc1ccc([C@]23N=N[C@](c4ccccn4)([C@@H]4C[C@@H]42)[C@H]2C4C5C4C5[C@H]23)nc1
InChIInChI=1S/C21H18N4/c1-3-7-22-12(5-1)20-10-9-11(10)21(25-24-20,13-6-2-4-8-23-13)19-17-14-15(17)16(14)18(19)20/h1-8,10-11,14-19H,9H2/t10-,11+,14?,15?,16?,17?,18+,19-,20+,21-
InChIKeyUFYYCZNPLYEREX-UAWATZPSSA-N
MW326.40 g/mol
LogP3.42
Rot. Bonds2

About (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene

(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene (PubChem CID 14169712) has the molecular formula C21H18N4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene.

Molecular Properties

Compound Name(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene
PubChem CID14169712
Molecular FormulaC21H18N4
Molecular Weight326.40 g/mol
Exact Mass326.15
IUPAC Name(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene
SMILESc1ccc([C@]23N=N[C@](c4ccccn4)([C@@H]4C[C@@H]42)[C@H]2C4C5C4C5[C@H]23)nc1
InChIInChI=1S/C21H18N4/c1-3-7-22-12(5-1)20-10-9-11(10)21(25-24-20,13-6-2-4-8-23-13)19-17-14-15(17)16(14)18(19)20/h1-8,10-11,14-19H,9H2/t10-,11+,14?,15?,16?,17?,18+,19-,20+,21-
InChIKeyUFYYCZNPLYEREX-UAWATZPSSA-N
XLogP3.42
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene?
The IUPAC name of (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene (CID 14169712) is (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene.
What is the SMILES notation for (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene?
The canonical SMILES for (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene is c1ccc([C@]23N=N[C@](c4ccccn4)([C@@H]4C[C@@H]42)[C@H]2C4C5C4C5[C@H]23)nc1.
What is the InChIKey of (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene?
The InChIKey is UFYYCZNPLYEREX-UAWATZPSSA-N. The full InChI is InChI=1S/C21H18N4/c1-3-7-22-12(5-1)20-10-9-11(10)21(25-24-20,13-6-2-4-8-23-13)19-17-14-15(17)16(14)18(19)20/h1-8,10-11,14-19H,9H2/t10-,11+,14?,15?,16?,17?,18+,19-,20+,21-.
What are the key properties of (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene?
(1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene has a molecular weight of 326.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R,9R,11S)-1,8-dipyridin-2-yl-12,13-diazahexacyclo[6.3.2.02,7.03,5.04,6.09,11]tridec-12-ene is sourced from PubChem (CID 14169712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).