ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid

C23H33N3O2 — CID 143186666

IUPACethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
SMILESCC.CCC.CCCc1c2n(c3cc(C(=O)O)ccc13)CCCn1ccnc1-2
InChIInChI=1S/C18H19N3O2.C3H8.C2H6/c1-2-4-14-13-6-5-12(18(22)23)11-15(13)21-9-3-8-20-10-7-19-17(20)16(14)21;1-3-2;1-2/h5-7,10-11H,2-4,8-9H2,1H3,(H,22,23);3H2,1-2H3;1-2H3
InChIKeyYFOGDSZUURBNDB-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.00
Rot. Bonds3

About ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid

ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid (PubChem CID 143186666) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid.

Molecular Properties

Compound Nameethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
PubChem CID143186666
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Nameethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
SMILESCC.CCC.CCCc1c2n(c3cc(C(=O)O)ccc13)CCCn1ccnc1-2
InChIInChI=1S/C18H19N3O2.C3H8.C2H6/c1-2-4-14-13-6-5-12(18(22)23)11-15(13)21-9-3-8-20-10-7-19-17(20)16(14)21;1-3-2;1-2/h5-7,10-11H,2-4,8-9H2,1H3,(H,22,23);3H2,1-2H3;1-2H3
InChIKeyYFOGDSZUURBNDB-UHFFFAOYSA-N
XLogP6.00
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid with MolForge

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Zolpidem carboxylic acid
CID 11966044
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4''-(2-Butyl-7-methyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10408577
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid
CID 10743377
2-Imidazol-1-ylmethyl-1,3-dimethyl-1H-indole-5-carboxylic acid
CID 13663102
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
Pomisartan
CID 3050407

Frequently Asked Questions

What is the IUPAC name of ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The IUPAC name of ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid (CID 143186666) is ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid.
What is the SMILES notation for ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The canonical SMILES for ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid is CC.CCC.CCCc1c2n(c3cc(C(=O)O)ccc13)CCCn1ccnc1-2.
What is the InChIKey of ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
The InChIKey is YFOGDSZUURBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C3H8.C2H6/c1-2-4-14-13-6-5-12(18(22)23)11-15(13)21-9-3-8-20-10-7-19-17(20)16(14)21;1-3-2;1-2/h5-7,10-11H,2-4,8-9H2,1H3,(H,22,23);3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid?
ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid has a molecular weight of 383.54 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;17-propyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid is sourced from PubChem (CID 143186666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).