(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H21N7O2 — CID 118107047

IUPAC(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCOc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C21H21N7O2/c1-2-30-19-11-14(5-7-24-19)16-3-4-17-20(25-16)28(15-6-10-27(17)13-15)21(29)26-18-12-22-8-9-23-18/h3-5,7-9,11-12,15H,2,6,10,13H2,1H3,(H,23,26,29)/t15-/m0/s1
InChIKeyFUFARTRNGWOJBV-HNNXBMFYSA-N
MW403.45 g/mol
LogP2.96
Rot. Bonds4

About (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107047) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107047
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCCOc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C21H21N7O2/c1-2-30-19-11-14(5-7-24-19)16-3-4-17-20(25-16)28(15-6-10-27(17)13-15)21(29)26-18-12-22-8-9-23-18/h3-5,7-9,11-12,15H,2,6,10,13H2,1H3,(H,23,26,29)/t15-/m0/s1
InChIKeyFUFARTRNGWOJBV-HNNXBMFYSA-N
XLogP2.96
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107047) is (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CCOc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is FUFARTRNGWOJBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-2-30-19-11-14(5-7-24-19)16-3-4-17-20(25-16)28(15-6-10-27(17)13-15)21(29)26-18-12-22-8-9-23-18/h3-5,7-9,11-12,15H,2,6,10,13H2,1H3,(H,23,26,29)/t15-/m0/s1.
What are the key properties of (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-ethoxy-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).