(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene

C28H24N4 — CID 44532265

IUPAC(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene
SMILESc1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2[C@H]4[C@H]3C[C@@H]2c2ccccc23)nc1
InChIInChI=1S/C28H24N4/c1-2-8-16-15(7-1)17-13-18(16)24-20-14-19(23(17)24)25-26(20)28(22-10-4-6-12-30-22)32-31-27(25)21-9-3-5-11-29-21/h1-12,17-20,23-26H,13-14H2/t17-,18+,19-,20+,23-,24+,25-,26+
InChIKeyQAEQEAQDVFBXJR-SAYTYDHWSA-N
MW416.53 g/mol
LogP5.08
Rot. Bonds2

About (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene

(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene (PubChem CID 44532265) has the molecular formula C28H24N4 and a molecular weight of 416.53 g/mol. Its IUPAC name is (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene.

Molecular Properties

Compound Name(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene
PubChem CID44532265
Molecular FormulaC28H24N4
Molecular Weight416.53 g/mol
Exact Mass416.20
IUPAC Name(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene
SMILESc1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2[C@H]4[C@H]3C[C@@H]2c2ccccc23)nc1
InChIInChI=1S/C28H24N4/c1-2-8-16-15(7-1)17-13-18(16)24-20-14-19(23(17)24)25-26(20)28(22-10-4-6-12-30-22)32-31-27(25)21-9-3-5-11-29-21/h1-12,17-20,23-26H,13-14H2/t17-,18+,19-,20+,23-,24+,25-,26+
InChIKeyQAEQEAQDVFBXJR-SAYTYDHWSA-N
XLogP5.08
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene?
The IUPAC name of (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene (CID 44532265) is (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene.
What is the SMILES notation for (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene?
The canonical SMILES for (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene is c1ccc(C2=NN=C(c3ccccn3)[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2[C@H]4[C@H]3C[C@@H]2c2ccccc23)nc1.
What is the InChIKey of (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene?
The InChIKey is QAEQEAQDVFBXJR-SAYTYDHWSA-N. The full InChI is InChI=1S/C28H24N4/c1-2-8-16-15(7-1)17-13-18(16)24-20-14-19(23(17)24)25-26(20)28(22-10-4-6-12-30-22)32-31-27(25)21-9-3-5-11-29-21/h1-12,17-20,23-26H,13-14H2/t17-,18+,19-,20+,23-,24+,25-,26+.
What are the key properties of (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene?
(1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene has a molecular weight of 416.53 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,9R,10R,11R,12S)-5,8-dipyridin-2-yl-6,7-diazahexacyclo[10.6.1.13,10.02,11.04,9.013,18]icosa-5,7,13,15,17-pentaene is sourced from PubChem (CID 44532265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).