(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

C22H25N7O2 — CID 171992149

IUPAC(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCn1ccnc1CNC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H25N7O2/c1-2-27-9-8-25-19(27)12-26-22(31)21-16-10-15(17-4-3-5-20(30)29(17)21)13-28(14-16)18-11-23-6-7-24-18/h3-9,11,15-16,21H,2,10,12-14H2,1H3,(H,26,31)/t15-,16+,21+/m0/s1
InChIKeyWCZOPCBXRJYTNU-GCKMJXCFSA-N
MW419.49 g/mol
LogP1.34
Rot. Bonds5

About (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide

(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (PubChem CID 171992149) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.

Molecular Properties

Compound Name(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
PubChem CID171992149
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
SMILESCCn1ccnc1CNC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)c2cccc(=O)n21
InChIInChI=1S/C22H25N7O2/c1-2-27-9-8-25-19(27)12-26-22(31)21-16-10-15(17-4-3-5-20(30)29(17)21)13-28(14-16)18-11-23-6-7-24-18/h3-9,11,15-16,21H,2,10,12-14H2,1H3,(H,26,31)/t15-,16+,21+/m0/s1
InChIKeyWCZOPCBXRJYTNU-GCKMJXCFSA-N
XLogP1.34
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide with MolForge

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Related Compounds

(1S,8R,9R)-6-oxo-11-pyrazin-2-yl-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992117
(1R,8R,9S)-N-[(3-ethylimidazol-4-yl)methyl]-11-(furan-2-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909275
(1S,8R,9R)-11-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992295
(1R,8S,9S)-11-[3-(2-ethylimidazol-1-yl)propanoyl]-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163306047
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
(1R,8R,9S)-11-acetyl-6-oxo-N-[2-(1H-pyrazol-5-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 169422383
(1R,8S,9S)-8-propyl-11-(3-pyrazin-2-ylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163319040
(1R,8R,9S)-N-[2-(furan-2-yl)ethyl]-6-oxo-11-(pyrimidin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909020
N-[[(1R,8R,9S)-11-ethyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-pyridin-3-ylpropanamide;formic acid
CID 171711702
(1R,8R,9S)-11-(furan-2-ylmethyl)-N-[3-(1H-imidazol-2-yl)propyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171909531
(1R,8R,9S)-11-(furan-3-carbonyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171915065
methyl 2-[methyl-[(1S,8R,9R)-6-oxo-11-(pyrimidin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carbonyl]amino]acetate
CID 171991764

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The IUPAC name of (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide (CID 171992149) is (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide.
What is the SMILES notation for (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The canonical SMILES for (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is CCn1ccnc1CNC(=O)[C@H]1[C@@H]2C[C@@H](CN(c3cnccn3)C2)c2cccc(=O)n21.
What is the InChIKey of (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
The InChIKey is WCZOPCBXRJYTNU-GCKMJXCFSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-2-27-9-8-25-19(27)12-26-22(31)21-16-10-15(17-4-3-5-20(30)29(17)21)13-28(14-16)18-11-23-6-7-24-18/h3-9,11,15-16,21H,2,10,12-14H2,1H3,(H,26,31)/t15-,16+,21+/m0/s1.
What are the key properties of (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide?
(1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-N-[(1-ethylimidazol-2-yl)methyl]-6-oxo-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide is sourced from PubChem (CID 171992149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).