(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N7O2 — CID 172662433

IUPAC(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCn1cnnc1CCn1ccnc1-c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H27N7O2/c1-30-9-8-27-14-24-25-19(27)4-6-26-7-5-23-20(26)17-2-3-18-16-10-15(11-22-12-16)13-28(18)21(17)29/h2-3,5,7,14-16,22H,4,6,8-13H2,1H3/t15-,16+/m0/s1
InChIKeyJLDJALWJVAEQBH-JKSUJKDBSA-N
MW409.49 g/mol
LogP0.90
Rot. Bonds7

About (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172662433) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172662433
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCn1cnnc1CCn1ccnc1-c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C21H27N7O2/c1-30-9-8-27-14-24-25-19(27)4-6-26-7-5-23-20(26)17-2-3-18-16-10-15(11-22-12-16)13-28(18)21(17)29/h2-3,5,7,14-16,22H,4,6,8-13H2,1H3/t15-,16+/m0/s1
InChIKeyJLDJALWJVAEQBH-JKSUJKDBSA-N
XLogP0.90
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172662433) is (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCn1cnnc1CCn1ccnc1-c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JLDJALWJVAEQBH-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-30-9-8-27-14-24-25-19(27)4-6-26-7-5-23-20(26)17-2-3-18-16-10-15(11-22-12-16)13-28(18)21(17)29/h2-3,5,7,14-16,22H,4,6,8-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172662433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).