methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate

C23H24ClN5O3S — CID 70370157

IUPACmethyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
SMILESCOC(=O)CCC1N=C(c2ccccc2Cl)c2cc(N3CCOCC3)sc2-n2c(C)nnc21
InChIInChI=1S/C23H24ClN5O3S/c1-14-26-27-22-18(7-8-20(30)31-2)25-21(15-5-3-4-6-17(15)24)16-13-19(33-23(16)29(14)22)28-9-11-32-12-10-28/h3-6,13,18H,7-12H2,1-2H3
InChIKeyGCFVFDWUBUNTGG-UHFFFAOYSA-N
MW486.00 g/mol
LogP3.97
Rot. Bonds5

About methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate

methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate (PubChem CID 70370157) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
PubChem CID70370157
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Namemethyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
SMILESCOC(=O)CCC1N=C(c2ccccc2Cl)c2cc(N3CCOCC3)sc2-n2c(C)nnc21
InChIInChI=1S/C23H24ClN5O3S/c1-14-26-27-22-18(7-8-20(30)31-2)25-21(15-5-3-4-6-17(15)24)16-13-19(33-23(16)29(14)22)28-9-11-32-12-10-28/h3-6,13,18H,7-12H2,1-2H3
InChIKeyGCFVFDWUBUNTGG-UHFFFAOYSA-N
XLogP3.97
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate with MolForge

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Related Compounds

methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
CID 70370201
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(2-hydroxyethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080594
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(pyridin-4-ylmethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 170545293
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080648
methyl 3-[(4S)-8-chloro-6-(2-chlorophenyl)-1-(phosphonooxymethylsulfanyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080590
[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate
CID 67801033
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
ethyl 3-[(4S)-8-bromo-6-(2-chlorophenyl)-1-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080580
(7R,13S)-9-(2-chlorophenyl)-3,7,13-trimethyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene;morpholine-4-carbaldehyde
CID 168948813
[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
CID 3064647
7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 18917635

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?
The IUPAC name of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate (CID 70370157) is methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate.
What is the SMILES notation for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?
The canonical SMILES for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate is COC(=O)CCC1N=C(c2ccccc2Cl)c2cc(N3CCOCC3)sc2-n2c(C)nnc21.
What is the InChIKey of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?
The InChIKey is GCFVFDWUBUNTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-14-26-27-22-18(7-8-20(30)31-2)25-21(15-5-3-4-6-17(15)24)16-13-19(33-23(16)29(14)22)28-9-11-32-12-10-28/h3-6,13,18H,7-12H2,1-2H3.
What are the key properties of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?
methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate has a molecular weight of 486.00 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate is sourced from PubChem (CID 70370157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).