(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene

C20H22N2 — CID 11781265

IUPAC(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene
SMILESC[C@@]12C[C@@H](c3ccccc3N1)[C@H]1C[C@]2(C)Nc2ccccc21
InChIInChI=1S/C20H22N2/c1-19-11-15(13-7-3-5-9-17(13)21-19)16-12-20(19,2)22-18-10-6-4-8-14(16)18/h3-10,15-16,21-22H,11-12H2,1-2H3/t15-,16-,19-,20-/m0/s1
InChIKeyBUBFKGPFTSSQPA-FVCZOJIISA-N
MW290.41 g/mol
LogP4.72
Rot. Bonds

About (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene

(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene (PubChem CID 11781265) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene.

Molecular Properties

Compound Name(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene
PubChem CID11781265
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene
SMILESC[C@@]12C[C@@H](c3ccccc3N1)[C@H]1C[C@]2(C)Nc2ccccc21
InChIInChI=1S/C20H22N2/c1-19-11-15(13-7-3-5-9-17(13)21-19)16-12-20(19,2)22-18-10-6-4-8-14(16)18/h3-10,15-16,21-22H,11-12H2,1-2H3/t15-,16-,19-,20-/m0/s1
InChIKeyBUBFKGPFTSSQPA-FVCZOJIISA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene?
The IUPAC name of (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene (CID 11781265) is (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene.
What is the SMILES notation for (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene?
The canonical SMILES for (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene is C[C@@]12C[C@@H](c3ccccc3N1)[C@H]1C[C@]2(C)Nc2ccccc21.
What is the InChIKey of (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene?
The InChIKey is BUBFKGPFTSSQPA-FVCZOJIISA-N. The full InChI is InChI=1S/C20H22N2/c1-19-11-15(13-7-3-5-9-17(13)21-19)16-12-20(19,2)22-18-10-6-4-8-14(16)18/h3-10,15-16,21-22H,11-12H2,1-2H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene?
(1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene has a molecular weight of 290.41 g/mol, XLogP of 4.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10S,11S)-10,11-dimethyl-9,12-diazapentacyclo[9.7.1.12,10.03,8.013,18]icosa-3,5,7,13,15,17-hexaene is sourced from PubChem (CID 11781265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).