(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene

C32H26N2O2 — CID 27600713

IUPAC(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene
SMILESCO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@@H](c1ccccc1)C1=Nc3ccccc3[C@@]12OC
InChIInChI=1S/C32H26N2O2/c1-35-31-23-17-9-11-19-25(23)33-29(31)27(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30-32(31,36-2)24-18-10-12-20-26(24)34-30/h3-20,27-28H,1-2H3/t27-,28-,31-,32+/m1/s1
InChIKeyCTZSLUNRJXZECL-HIIQBPBGSA-N
MW470.57 g/mol
LogP6.82
Rot. Bonds4

About (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene

(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene (PubChem CID 27600713) has the molecular formula C32H26N2O2 and a molecular weight of 470.57 g/mol. Its IUPAC name is (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene.

Molecular Properties

Compound Name(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene
PubChem CID27600713
Molecular FormulaC32H26N2O2
Molecular Weight470.57 g/mol
Exact Mass470.20
IUPAC Name(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene
SMILESCO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@@H](c1ccccc1)C1=Nc3ccccc3[C@@]12OC
InChIInChI=1S/C32H26N2O2/c1-35-31-23-17-9-11-19-25(23)33-29(31)27(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30-32(31,36-2)24-18-10-12-20-26(24)34-30/h3-20,27-28H,1-2H3/t27-,28-,31-,32+/m1/s1
InChIKeyCTZSLUNRJXZECL-HIIQBPBGSA-N
XLogP6.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene?
The IUPAC name of (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene (CID 27600713) is (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene.
What is the SMILES notation for (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene?
The canonical SMILES for (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene is CO[C@]12C(=Nc3ccccc31)[C@H](c1ccccc1)[C@@H](c1ccccc1)C1=Nc3ccccc3[C@@]12OC.
What is the InChIKey of (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene?
The InChIKey is CTZSLUNRJXZECL-HIIQBPBGSA-N. The full InChI is InChI=1S/C32H26N2O2/c1-35-31-23-17-9-11-19-25(23)33-29(31)27(21-13-5-3-6-14-21)28(22-15-7-4-8-16-22)30-32(31,36-2)24-18-10-12-20-26(24)34-30/h3-20,27-28H,1-2H3/t27-,28-,31-,32+/m1/s1.
What are the key properties of (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene?
(1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene has a molecular weight of 470.57 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S)-1,2-dimethoxy-11,12-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-3,5,7,9,13,15,17,19-octaene is sourced from PubChem (CID 27600713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).