14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

C26H20N4O2 — CID 4911103

IUPAC14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCCn1c2ccccc2c(=O)c2c1nc(-c1ccc(OC)cc1)n1c3ccccc3nc21
InChIInChI=1S/C26H20N4O2/c1-3-29-20-10-6-4-8-18(20)23(31)22-25(29)28-24(16-12-14-17(32-2)15-13-16)30-21-11-7-5-9-19(21)27-26(22)30/h4-15H,3H2,1-2H3
InChIKeyLVXHDLYEQNPSRV-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.05
Rot. Bonds3

About 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one

14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (PubChem CID 4911103) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
PubChem CID4911103
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
SMILESCCn1c2ccccc2c(=O)c2c1nc(-c1ccc(OC)cc1)n1c3ccccc3nc21
InChIInChI=1S/C26H20N4O2/c1-3-29-20-10-6-4-8-18(20)23(31)22-25(29)28-24(16-12-14-17(32-2)15-13-16)30-21-11-7-5-9-19(21)27-26(22)30/h4-15H,3H2,1-2H3
InChIKeyLVXHDLYEQNPSRV-UHFFFAOYSA-N
XLogP5.05
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one with MolForge

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Related Compounds

11,14-diethyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4908634
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195
11-(4-fluorophenyl)-14-methyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4907055
11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4971786
11-[4-[4-(3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 70807727
1-(4-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 11580142
6-ethyl-9-methoxyindolo[3,2-b]quinoxaline
CID 945804
11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4908771
6-[4-(10-methylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 143486488
N,N-diethyl-2-[2-(4-methoxyphenyl)benzimidazol-1-yl]ethanamine
CID 21391
3-[2-(4-methoxyphenyl)ethyl]-2-(4-phenylphenyl)quinazolin-4-one
CID 17035993

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The IUPAC name of 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one (CID 4911103) is 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The canonical SMILES for 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is CCn1c2ccccc2c(=O)c2c1nc(-c1ccc(OC)cc1)n1c3ccccc3nc21.
What is the InChIKey of 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
The InChIKey is LVXHDLYEQNPSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-3-29-20-10-6-4-8-18(20)23(31)22-25(29)28-24(16-12-14-17(32-2)15-13-16)30-21-11-7-5-9-19(21)27-26(22)30/h4-15H,3H2,1-2H3.
What are the key properties of 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one?
14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one has a molecular weight of 420.47 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-11-(4-methoxyphenyl)-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 4911103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).