(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

C20H19N3O2 — CID 124525421

IUPAC(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)C=C[C@H]2[C@]23C=C[C@]21c1ccccc1CC3
InChIInChI=1S/C20H19N3O2/c1-18-9-8-15(22-16(24)21(2)17(25)23(18)22)19-10-7-13-5-3-4-6-14(13)20(18,19)12-11-19/h3-6,8-9,11-12,15H,7,10H2,1-2H3/t15-,18-,19-,20+/m0/s1
InChIKeyUHZSZOQQHVASQC-MVJPYGJCSA-N
MW333.39 g/mol
LogP1.63
Rot. Bonds

About (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione

(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (PubChem CID 124525421) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.

Molecular Properties

Compound Name(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
PubChem CID124525421
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione
SMILESCn1c(=O)n2n(c1=O)[C@@]1(C)C=C[C@H]2[C@]23C=C[C@]21c1ccccc1CC3
InChIInChI=1S/C20H19N3O2/c1-18-9-8-15(22-16(24)21(2)17(25)23(18)22)19-10-7-13-5-3-4-6-14(13)20(18,19)12-11-19/h3-6,8-9,11-12,15H,7,10H2,1-2H3/t15-,18-,19-,20+/m0/s1
InChIKeyUHZSZOQQHVASQC-MVJPYGJCSA-N
XLogP1.63
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The IUPAC name of (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione (CID 124525421) is (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione.
What is the SMILES notation for (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The canonical SMILES for (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is Cn1c(=O)n2n(c1=O)[C@@]1(C)C=C[C@H]2[C@]23C=C[C@]21c1ccccc1CC3.
What is the InChIKey of (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
The InChIKey is UHZSZOQQHVASQC-MVJPYGJCSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-18-9-8-15(22-16(24)21(2)17(25)23(18)22)19-10-7-13-5-3-4-6-14(13)20(18,19)12-11-19/h3-6,8-9,11-12,15H,7,10H2,1-2H3/t15-,18-,19-,20+/m0/s1.
What are the key properties of (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione?
(1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione has a molecular weight of 333.39 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,17S)-14,17-dimethyl-12,14,16-triazahexacyclo[8.7.2.211,17.01,10.02,7.012,16]henicosa-2,4,6,18,20-pentaene-13,15-dione is sourced from PubChem (CID 124525421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).