7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C22H20N6O — CID 135961289

IUPAC7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(c2cnccn2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C22H20N6O/c1-22(2)15-9-16-14(8-17(15)28(21(22)29)18-11-23-6-7-24-18)13-5-3-4-12-10-25-27-19(12)20(13)26-16/h6-11,26H,3-5H2,1-2H3,(H,25,27)
InChIKeyORKSWWYCAWKADZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.79
Rot. Bonds1

About 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 135961289) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID135961289
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCC1(C)C(=O)N(c2cnccn2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C22H20N6O/c1-22(2)15-9-16-14(8-17(15)28(21(22)29)18-11-23-6-7-24-18)13-5-3-4-12-10-25-27-19(12)20(13)26-16/h6-11,26H,3-5H2,1-2H3,(H,25,27)
InChIKeyORKSWWYCAWKADZ-UHFFFAOYSA-N
XLogP3.79
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 135961289) is 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is CC1(C)C(=O)N(c2cnccn2)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is ORKSWWYCAWKADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-22(2)15-9-16-14(8-17(15)28(21(22)29)18-11-23-6-7-24-18)13-5-3-4-12-10-25-27-19(12)20(13)26-16/h6-11,26H,3-5H2,1-2H3,(H,25,27).
What are the key properties of 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 384.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 135961289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).