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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide

C25H29ClN6O2 — CID 78322317

IUPAC2-[(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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N(C)CC1(C)COC1)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O2/c1-15-22-20(11-30(15)4)32-16(2)28-29-24(32)19(27-23(22)17-6-8-18(26)9-7-17)10-21(33)31(5)12-25(3)13-34-14-25/h6-9,11,19H,10,12-14H2,1-5H3/t19-/m0/s1
InChIKeyXEVZMOOXHUBREM-IBGZPJMESA-N
MW481.00 g/mol
LogP3.65
Rot. Bonds5

About 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide

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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide (PubChem CID 78322317) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
PubChem CID78322317
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name2-[(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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N(C)CC1(C)COC1)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O2/c1-15-22-20(11-30(15)4)32-16(2)28-29-24(32)19(27-23(22)17-6-8-18(26)9-7-17)10-21(33)31(5)12-25(3)13-34-14-25/h6-9,11,19H,10,12-14H2,1-5H3/t19-/m0/s1
InChIKeyXEVZMOOXHUBREM-IBGZPJMESA-N
XLogP3.65
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide 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

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
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
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
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
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
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-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
2-[(9R)-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]acetamide
CID 124581723
butyl N-[6-[[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]acetyl]-methylamino]hexyl]-N-methylcarbamate
CID 175711036
2-[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]-N-methyl-N-pyridin-3-ylacetamide
CID 19705018
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166

Frequently Asked Questions

What is the IUPAC name of 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The IUPAC name of 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide (CID 78322317) is 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide.
What is the SMILES notation for 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The canonical SMILES for 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide is Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N(C)CC1(C)COC1)N=C2c1ccc(Cl)cc1.
What is the InChIKey of 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide?
The InChIKey is XEVZMOOXHUBREM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-15-22-20(11-30(15)4)32-16(2)28-29-24(32)19(27-23(22)17-6-8-18(26)9-7-17)10-21(33)31(5)12-25(3)13-34-14-25/h6-9,11,19H,10,12-14H2,1-5H3/t19-/m0/s1.
What are the key properties of 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide?
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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide is sourced from PubChem (CID 78322317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).