6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione

C35H20N4O2 — CID 138551599

IUPAC6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESO=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3ccccc3N4c3ccccc3)cn2)C(=O)c2nccnc21
InChIInChI=1S/C35H20N4O2/c40-34-28(35(41)33-32(34)36-17-18-37-33)19-22-14-13-21(20-38-22)24-15-16-30-31-26(24)10-6-11-27(31)25-9-4-5-12-29(25)39(30)23-7-2-1-3-8-23/h1-20H
InChIKeyXAVMXHOEFNZCOV-UHFFFAOYSA-N
MW528.57 g/mol
LogP7.60
Rot. Bonds3

About 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione

6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 138551599) has the molecular formula C35H20N4O2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione
PubChem CID138551599
Molecular FormulaC35H20N4O2
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC Name6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESO=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3ccccc3N4c3ccccc3)cn2)C(=O)c2nccnc21
InChIInChI=1S/C35H20N4O2/c40-34-28(35(41)33-32(34)36-17-18-37-33)19-22-14-13-21(20-38-22)24-15-16-30-31-26(24)10-6-11-27(31)25-9-4-5-12-29(25)39(30)23-7-2-1-3-8-23/h1-20H
InChIKeyXAVMXHOEFNZCOV-UHFFFAOYSA-N
XLogP7.60
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione (CID 138551599) is 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione is O=C1C(=Cc2ccc(-c3ccc4c5c(cccc35)-c3ccccc3N4c3ccccc3)cn2)C(=O)c2nccnc21.
What is the InChIKey of 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is XAVMXHOEFNZCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O2/c40-34-28(35(41)33-32(34)36-17-18-37-33)19-22-14-13-21(20-38-22)24-15-16-30-31-26(24)10-6-11-27(31)25-9-4-5-12-29(25)39(30)23-7-2-1-3-8-23/h1-20H.
What are the key properties of 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 528.57 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(8-phenyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-2-pyridinyl]methylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 138551599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).