16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid

C18H15ClN4O2 — CID 23440990

IUPAC16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid
SMILESCC(C)c1ncc2c(n1)-c1cc(Cl)ccc1-n1cnc(C(=O)O)c1C2
InChIInChI=1S/C18H15ClN4O2/c1-9(2)17-20-7-10-5-14-16(18(24)25)21-8-23(14)13-4-3-11(19)6-12(13)15(10)22-17/h3-4,6-9H,5H2,1-2H3,(H,24,25)
InChIKeyFOWPFMGHJXHRJI-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.71
Rot. Bonds2

About 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid

16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid (PubChem CID 23440990) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid.

Molecular Properties

Compound Name16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid
PubChem CID23440990
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid
SMILESCC(C)c1ncc2c(n1)-c1cc(Cl)ccc1-n1cnc(C(=O)O)c1C2
InChIInChI=1S/C18H15ClN4O2/c1-9(2)17-20-7-10-5-14-16(18(24)25)21-8-23(14)13-4-3-11(19)6-12(13)15(10)22-17/h3-4,6-9H,5H2,1-2H3,(H,24,25)
InChIKeyFOWPFMGHJXHRJI-UHFFFAOYSA-N
XLogP3.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 10291416
10-chloro-2-propan-2-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 23440943
2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylic acid
CID 23440944
ethyl 16-fluoro-11-propyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
CID 10155774
5-(15-chloro-10-propan-2-yl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazol-3-one
CID 170951301
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbohydrazide
CID 71008767
1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid
CID 134530736
1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
CID 11529732
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 62089029
4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
CID 170951373
1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43324452

Frequently Asked Questions

What is the IUPAC name of 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid?
The IUPAC name of 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid (CID 23440990) is 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid.
What is the SMILES notation for 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid?
The canonical SMILES for 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid is CC(C)c1ncc2c(n1)-c1cc(Cl)ccc1-n1cnc(C(=O)O)c1C2.
What is the InChIKey of 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid?
The InChIKey is FOWPFMGHJXHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-9(2)17-20-7-10-5-14-16(18(24)25)21-8-23(14)13-4-3-11(19)6-12(13)15(10)22-17/h3-4,6-9H,5H2,1-2H3,(H,24,25).
What are the key properties of 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid?
16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid has a molecular weight of 354.80 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylic acid is sourced from PubChem (CID 23440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).