2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one

C30H22N4O2 — CID 139229868

IUPAC2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
SMILESCOc1ccc(C2c3c(c4ccccc4n(-c4ccccc4)c3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C30H22N4O2/c1-36-21-17-15-19(16-18-21)28-26-27(32-30-31-23-12-6-8-14-25(23)34(28)30)22-11-5-7-13-24(22)33(29(26)35)20-9-3-2-4-10-20/h2-18,28H,1H3,(H,31,32)
InChIKeyOBPKUJLPCAVFKF-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.04
Rot. Bonds3

About 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one

2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one (PubChem CID 139229868) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
PubChem CID139229868
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one
SMILESCOc1ccc(C2c3c(c4ccccc4n(-c4ccccc4)c3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C30H22N4O2/c1-36-21-17-15-19(16-18-21)28-26-27(32-30-31-23-12-6-8-14-25(23)34(28)30)22-11-5-7-13-24(22)33(29(26)35)20-9-3-2-4-10-20/h2-18,28H,1H3,(H,31,32)
InChIKeyOBPKUJLPCAVFKF-UHFFFAOYSA-N
XLogP6.04
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The IUPAC name of 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one (CID 139229868) is 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The canonical SMILES for 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one is COc1ccc(C2c3c(c4ccccc4n(-c4ccccc4)c3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
The InChIKey is OBPKUJLPCAVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-36-21-17-15-19(16-18-21)28-26-27(32-30-31-23-12-6-8-14-25(23)34(28)30)22-11-5-7-13-24(22)33(29(26)35)20-9-3-2-4-10-20/h2-18,28H,1H3,(H,31,32).
What are the key properties of 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one?
2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one has a molecular weight of 470.53 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-20-phenyl-3,10,12,20-tetrazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),4,6,8,10,14,16,18-octaen-21-one is sourced from PubChem (CID 139229868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).