5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine

C32H18N4S — CID 90250000

IUPAC5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine
SMILESC1=CC2c3c4c(ccc5c4c4c(n(-c6scc7nccnc67)c6ccc1c3c46)=CC5)N2c1ccccc1
InChIInChI=1S/C32H18N4S/c1-2-4-19(5-3-1)35-21-10-6-17-8-12-23-29-25(17)27(21)28-22(35)11-7-18-9-13-24(30(29)26(18)28)36(23)32-31-20(16-37-32)33-14-15-34-31/h1-8,10-16,21H,9H2
InChIKeyLJZQZKVRPBXZPP-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.22
Rot. Bonds2

About 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine

5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine (PubChem CID 90250000) has the molecular formula C32H18N4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine
PubChem CID90250000
Molecular FormulaC32H18N4S
Molecular Weight490.59 g/mol
Exact Mass490.13
IUPAC Name5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine
SMILESC1=CC2c3c4c(ccc5c4c4c(n(-c6scc7nccnc67)c6ccc1c3c46)=CC5)N2c1ccccc1
InChIInChI=1S/C32H18N4S/c1-2-4-19(5-3-1)35-21-10-6-17-8-12-23-29-25(17)27(21)28-22(35)11-7-18-9-13-24(30(29)26(18)28)36(23)32-31-20(16-37-32)33-14-15-34-31/h1-8,10-16,21H,9H2
InChIKeyLJZQZKVRPBXZPP-UHFFFAOYSA-N
XLogP7.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine?
The IUPAC name of 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine (CID 90250000) is 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine.
What is the SMILES notation for 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine?
The canonical SMILES for 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine is C1=CC2c3c4c(ccc5c4c4c(n(-c6scc7nccnc67)c6ccc1c3c46)=CC5)N2c1ccccc1.
What is the InChIKey of 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine?
The InChIKey is LJZQZKVRPBXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4S/c1-2-4-19(5-3-1)35-21-10-6-17-8-12-23-29-25(17)27(21)28-22(35)11-7-18-9-13-24(30(29)26(18)28)36(23)32-31-20(16-37-32)33-14-15-34-31/h1-8,10-16,21H,9H2.
What are the key properties of 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine?
5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine has a molecular weight of 490.59 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(22-phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine is sourced from PubChem (CID 90250000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).