2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene

C25H22N4O — CID 132605107

IUPAC2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene
SMILESCOc1ccc(C2c3nc4ccccc4n3Cc3nc4cc(C)c(C)cc4n32)cc1
InChIInChI=1S/C25H22N4O/c1-15-12-20-22(13-16(15)2)29-23(26-20)14-28-21-7-5-4-6-19(21)27-25(28)24(29)17-8-10-18(30-3)11-9-17/h4-13,24H,14H2,1-3H3
InChIKeyQGWLHGLEQBGPBW-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.01
Rot. Bonds2

About 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene

2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene (PubChem CID 132605107) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene
PubChem CID132605107
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene
SMILESCOc1ccc(C2c3nc4ccccc4n3Cc3nc4cc(C)c(C)cc4n32)cc1
InChIInChI=1S/C25H22N4O/c1-15-12-20-22(13-16(15)2)29-23(26-20)14-28-21-7-5-4-6-19(21)27-25(28)24(29)17-8-10-18(30-3)11-9-17/h4-13,24H,14H2,1-3H3
InChIKeyQGWLHGLEQBGPBW-UHFFFAOYSA-N
XLogP5.01
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene with MolForge

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Related Compounds

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CID 136867341
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3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 155901819
(2R)-2-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 93477443
1-(4-methoxyphenyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 122548276
1-(3-bromophenyl)-7-methoxy-1,3-dihydro-[1,3]thiazolo[3,4-a]benzimidazole
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CID 27407765
(3S)-N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 92746448
(4R)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
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3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl-(3-methoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene?
The IUPAC name of 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene (CID 132605107) is 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene.
What is the SMILES notation for 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene?
The canonical SMILES for 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene is COc1ccc(C2c3nc4ccccc4n3Cc3nc4cc(C)c(C)cc4n32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene?
The InChIKey is QGWLHGLEQBGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-15-12-20-22(13-16(15)2)29-23(26-20)14-28-21-7-5-4-6-19(21)27-25(28)24(29)17-8-10-18(30-3)11-9-17/h4-13,24H,14H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene?
2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene has a molecular weight of 394.48 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6,7-dimethyl-3,10,13,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4(9),5,7,10,14,16,18-octaene is sourced from PubChem (CID 132605107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).