(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine

C33H27N5O — CID 142562247

IUPAC(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine
SMILESC/C=c1\c(=N\CC)c2ccc(Oc3cccc(-c4nc5ccccc5n4C)c3)cc2c2nc3ccccc3n12
InChIInChI=1S/C33H27N5O/c1-4-28-31(34-5-2)24-18-17-23(20-25(24)33-36-27-14-7-9-16-30(27)38(28)33)39-22-12-10-11-21(19-22)32-35-26-13-6-8-15-29(26)37(32)3/h4,6-20H,5H2,1-3H3/b28-4+,34-31+
InChIKeyYEGSNJNXFQPFMF-KHCZFOFFSA-N
MW509.61 g/mol
LogP6.43
Rot. Bonds4

About (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine

(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine (PubChem CID 142562247) has the molecular formula C33H27N5O and a molecular weight of 509.61 g/mol. Its IUPAC name is (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine.

Molecular Properties

Compound Name(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine
PubChem CID142562247
Molecular FormulaC33H27N5O
Molecular Weight509.61 g/mol
Exact Mass509.22
IUPAC Name(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine
SMILESC/C=c1\c(=N\CC)c2ccc(Oc3cccc(-c4nc5ccccc5n4C)c3)cc2c2nc3ccccc3n12
InChIInChI=1S/C33H27N5O/c1-4-28-31(34-5-2)24-18-17-23(20-25(24)33-36-27-14-7-9-16-30(27)38(28)33)39-22-12-10-11-21(19-22)32-35-26-13-6-8-15-29(26)37(32)3/h4,6-20H,5H2,1-3H3/b28-4+,34-31+
InChIKeyYEGSNJNXFQPFMF-KHCZFOFFSA-N
XLogP6.43
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-2-[3-[3-(4-phenyl-2-pyridinyl)phenoxy]phenyl]benzimidazole
CID 162138399
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610874
11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611437
4-(10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yloxy)-10,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140949823
CID 159677125
CID 159677125
4-[[10-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610331
1-methyl-2-(3-pyrrol-1-ylphenyl)benzimidazole
CID 141305843
4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 162146138
9-(2,6-dimethylphenyl)-4-[[10-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154611177
6-[3-[3,5-bis[3-(benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]phenyl]phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894944
4-[[11-[2,6-di(propan-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610859

Frequently Asked Questions

What is the IUPAC name of (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine?
The IUPAC name of (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine (CID 142562247) is (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine.
What is the SMILES notation for (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine?
The canonical SMILES for (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine is C/C=c1\c(=N\CC)c2ccc(Oc3cccc(-c4nc5ccccc5n4C)c3)cc2c2nc3ccccc3n12.
What is the InChIKey of (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine?
The InChIKey is YEGSNJNXFQPFMF-KHCZFOFFSA-N. The full InChI is InChI=1S/C33H27N5O/c1-4-28-31(34-5-2)24-18-17-23(20-25(24)33-36-27-14-7-9-16-30(27)38(28)33)39-22-12-10-11-21(19-22)32-35-26-13-6-8-15-29(26)37(32)3/h4,6-20H,5H2,1-3H3/b28-4+,34-31+.
What are the key properties of (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine?
(6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine has a molecular weight of 509.61 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-ethyl-6-ethylidene-2-[3-(1-methylbenzimidazol-2-yl)phenoxy]benzimidazolo[2,1-a]isoquinolin-5-imine is sourced from PubChem (CID 142562247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).