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

C26H33N3O3 — CID 90830628

IUPACethane;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
SMILESCC.CC.CC.Cc1c2n(c3cc(C(=O)O)ccc13)CC(=O)Nn1ccc3cccc-2c31
InChIInChI=1S/C20H15N3O3.3C2H6/c1-11-14-6-5-13(20(25)26)9-16(14)22-10-17(24)21-23-8-7-12-3-2-4-15(18(11)22)19(12)23;3*1-2/h2-9H,10H2,1H3,(H,21,24)(H,25,26);3*1-2H3
InChIKeyGMMMQIRCIKNQLA-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.43
Rot. Bonds1

About 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

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 (PubChem CID 90830628) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID90830628
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethane;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
SMILESCC.CC.CC.Cc1c2n(c3cc(C(=O)O)ccc13)CC(=O)Nn1ccc3cccc-2c31
InChIInChI=1S/C20H15N3O3.3C2H6/c1-11-14-6-5-13(20(25)26)9-16(14)22-10-17(24)21-23-8-7-12-3-2-4-15(18(11)22)19(12)23;3*1-2/h2-9H,10H2,1H3,(H,21,24)(H,25,26);3*1-2H3
InChIKeyGMMMQIRCIKNQLA-UHFFFAOYSA-N
XLogP6.43
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
12-methyl-4-[methyl(propyl)amino]-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid
CID 66801404
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
5-(1-methylpyrazol-3-yl)naphthalene-2-carboxylic acid
CID 90489761
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
3-(2-chlorophenyl)-1-(5-methylpyrimidin-2-yl)indole-6-carboxylic acid
CID 163857541
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carboxylic acid
CID 71501908
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
2-amino-1-oxoisoquinoline-6-carboxylic acid
CID 118527683
6-methylnaphthalene-1-carboxylic acid;6-methylnaphthalene-2-carboxylic acid;7-methylnaphthalene-2-carboxylic acid
CID 159162077
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.Cc1c2n(c3cc(C(=O)O)ccc13)CC(=O)Nn1ccc3cccc-2c31.
What is the InChIKey of 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?
The InChIKey is GMMMQIRCIKNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3.3C2H6/c1-11-14-6-5-13(20(25)26)9-16(14)22-10-17(24)21-23-8-7-12-3-2-4-15(18(11)22)19(12)23;3*1-2/h2-9H,10H2,1H3,(H,21,24)(H,25,26);3*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 435.57 g/mol, XLogP of 6.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90830628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).