3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane

C26H32N2O2 — CID 91074864

IUPAC3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane
SMILESCC.CC.Cc1ccc2c(C)c3n(c2c1)CCCn1c(C(=O)O)cc2cccc-3c21
InChIInChI=1S/C22H20N2O2.2C2H6/c1-13-7-8-16-14(2)20-17-6-3-5-15-12-19(22(25)26)24(21(15)17)10-4-9-23(20)18(16)11-13;2*1-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,25,26);2*1-2H3
InChIKeyGCAIIUASGHVSEJ-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.03
Rot. Bonds1

About 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane

3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane (PubChem CID 91074864) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane.

Molecular Properties

Compound Name3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane
PubChem CID91074864
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane
SMILESCC.CC.Cc1ccc2c(C)c3n(c2c1)CCCn1c(C(=O)O)cc2cccc-3c21
InChIInChI=1S/C22H20N2O2.2C2H6/c1-13-7-8-16-14(2)20-17-6-3-5-15-12-19(22(25)26)24(21(15)17)10-4-9-23(20)18(16)11-13;2*1-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,25,26);2*1-2H3
InChIKeyGCAIIUASGHVSEJ-UHFFFAOYSA-N
XLogP7.03
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane with MolForge

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Related Compounds

ethane;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid
CID 90830628
sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide
CID 159302448
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
CID 53213045
12-methyl-4-[methyl(propyl)amino]-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid
CID 66801404
1-methyl-7-phenylindole-2-carboxylic acid
CID 171663138
2-methyl-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 131864653
ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 143830874
5-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 83968374
carbanide;17,21-dimethyl-10,14-diaza-3-phosphapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,11,15(20),16,18-nonaene;ethane;yttrium
CID 158070379
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]indole-2-carboxylic acid
CID 175952664
1-[7-methyl-1-(4-methylphenyl)carbazol-9-yl]ethanone
CID 102291757

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane?
The IUPAC name of 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane (CID 91074864) is 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane.
What is the SMILES notation for 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane?
The canonical SMILES for 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane is CC.CC.Cc1ccc2c(C)c3n(c2c1)CCCn1c(C(=O)O)cc2cccc-3c21.
What is the InChIKey of 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane?
The InChIKey is GCAIIUASGHVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2.2C2H6/c1-13-7-8-16-14(2)20-17-6-3-5-15-12-19(22(25)26)24(21(15)17)10-4-9-23(20)18(16)11-13;2*1-2/h3,5-8,11-12H,4,9-10H2,1-2H3,(H,25,26);2*1-2H3.
What are the key properties of 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane?
3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane has a molecular weight of 404.55 g/mol, XLogP of 7.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-15-carboxylic acid;ethane is sourced from PubChem (CID 91074864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).