tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate

C28H34ClN7O3 — CID 78323251

IUPACtert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN7O3/c1-17-24-22(16-33(17)6)36-18(2)31-32-26(36)21(30-25(24)19-7-9-20(29)10-8-19)15-23(37)34-11-13-35(14-12-34)27(38)39-28(3,4)5/h7-10,16,21H,11-15H2,1-6H3/t21-/m0/s1
InChIKeyZKBYWALFROWBBL-NRFANRHFSA-N
MW552.08 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate (PubChem CID 78323251) has the molecular formula C28H34ClN7O3 and a molecular weight of 552.08 g/mol. Its IUPAC name is tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate
PubChem CID78323251
Molecular FormulaC28H34ClN7O3
Molecular Weight552.08 g/mol
Exact Mass551.24
IUPAC Nametert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN7O3/c1-17-24-22(16-33(17)6)36-18(2)31-32-26(36)21(30-25(24)19-7-9-20(29)10-8-19)15-23(37)34-11-13-35(14-12-34)27(38)39-28(3,4)5/h7-10,16,21H,11-15H2,1-6H3/t21-/m0/s1
InChIKeyZKBYWALFROWBBL-NRFANRHFSA-N
XLogP4.24
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 78322856
2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 78323252
tert-butyl 4-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]-1,4-diazepane-1-carboxylate
CID 118121111
8-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]-8-azabicyclo[3.2.1]octan-3-one
CID 90358349
3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one
CID 126654255
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-N-(2-oxo-1,3-dihydroindol-5-yl)acetamide
CID 78322626
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 52936134
1-(4-aminopiperidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone;formic acid
CID 52935701
1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
CID 118110108
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 71290329
1-[4-[4-(3-aminoprop-1-ynyl)phenyl]piperazin-1-yl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanone
CID 168938771
[1-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]pyrrolidin-3-yl]methylcarbamic acid
CID 118110123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate (CID 78323251) is tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate is Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)N=C2c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ZKBYWALFROWBBL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34ClN7O3/c1-17-24-22(16-33(17)6)36-18(2)31-32-26(36)21(30-25(24)19-7-9-20(29)10-8-19)15-23(37)34-11-13-35(14-12-34)27(38)39-28(3,4)5/h7-10,16,21H,11-15H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 552.08 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 78323251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).