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

C25H27ClN6O2 — CID 78322856

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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3CCC(C1)O3)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6O2/c1-14-23-21(13-30(14)3)32-15(2)28-29-25(32)20(27-24(23)16-4-6-17(26)7-5-16)10-22(33)31-11-18-8-9-19(12-31)34-18/h4-7,13,18-20H,8-12H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyANLWABBBZMVMBZ-MHJFOBGBSA-N
MW478.98 g/mol
LogP3.55
Rot. Bonds3

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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

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 (PubChem CID 78322856) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.

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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID78322856
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3CCC(C1)O3)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6O2/c1-14-23-21(13-30(14)3)32-15(2)28-29-25(32)20(27-24(23)16-4-6-17(26)7-5-16)10-22(33)31-11-18-8-9-19(12-31)34-18/h4-7,13,18-20H,8-12H2,1-3H3/t18?,19?,20-/m0/s1
InChIKeyANLWABBBZMVMBZ-MHJFOBGBSA-N
XLogP3.55
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.55
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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone with MolForge

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Related Compounds

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
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-[(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
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-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 118270074
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
[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
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
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-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

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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 78322856) 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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.
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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3CCC(C1)O3)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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is ANLWABBBZMVMBZ-MHJFOBGBSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-14-23-21(13-30(14)3)32-15(2)28-29-25(32)20(27-24(23)16-4-6-17(26)7-5-16)10-22(33)31-11-18-8-9-19(12-31)34-18/h4-7,13,18-20H,8-12H2,1-3H3/t18?,19?,20-/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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
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 has a molecular weight of 478.98 g/mol, XLogP of 3.55, 3 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]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 78322856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).