3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C54H57ClN8O2S2 — CID 166555229

IUPAC3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCn1c2ccc(CNCCCn3cc(CN4C[C@H](C)N(Cc5c(C)cc(Cl)cc5-c5ccnc6cc(CN7C(=O)C8CC8C7=O)sc56)[C@@H](C)C4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C54H57ClN8O2S2/c1-6-61-49-11-8-36(18-44(49)41-10-9-38(19-50(41)61)51-16-32(2)31-66-51)23-56-13-7-15-60-28-37(24-58-60)27-59-25-34(4)62(35(5)26-59)30-47-33(3)17-39(55)20-43(47)42-12-14-57-48-21-40(67-52(42)48)29-63-53(64)45-22-46(45)54(63)65/h8-12,14,16-21,24,28,31,34-35,45-46,56H,6-7,13,15,22-23,25-27,29-30H2,1-5H3/t34-,35-,45?,46?/m0/s1
InChIKeyURMSDHZZZYYQQV-SNVJFFOGSA-N
MW949.69 g/mol
LogP11.07
Rot. Bonds15

About 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 166555229) has the molecular formula C54H57ClN8O2S2 and a molecular weight of 949.69 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID166555229
Molecular FormulaC54H57ClN8O2S2
Molecular Weight949.69 g/mol
Exact Mass948.37
IUPAC Name3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCn1c2ccc(CNCCCn3cc(CN4C[C@H](C)N(Cc5c(C)cc(Cl)cc5-c5ccnc6cc(CN7C(=O)C8CC8C7=O)sc56)[C@@H](C)C4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C54H57ClN8O2S2/c1-6-61-49-11-8-36(18-44(49)41-10-9-38(19-50(41)61)51-16-32(2)31-66-51)23-56-13-7-15-60-28-37(24-58-60)27-59-25-34(4)62(35(5)26-59)30-47-33(3)17-39(55)20-43(47)42-12-14-57-48-21-40(67-52(42)48)29-63-53(64)45-22-46(45)54(63)65/h8-12,14,16-21,24,28,31,34-35,45-46,56H,6-7,13,15,22-23,25-27,29-30H2,1-5H3/t34-,35-,45?,46?/m0/s1
InChIKeyURMSDHZZZYYQQV-SNVJFFOGSA-N
XLogP11.07
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.69
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 166555229) is 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCn1c2ccc(CNCCCn3cc(CN4C[C@H](C)N(Cc5c(C)cc(Cl)cc5-c5ccnc6cc(CN7C(=O)C8CC8C7=O)sc56)[C@@H](C)C4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is URMSDHZZZYYQQV-SNVJFFOGSA-N. The full InChI is InChI=1S/C54H57ClN8O2S2/c1-6-61-49-11-8-36(18-44(49)41-10-9-38(19-50(41)61)51-16-32(2)31-66-51)23-56-13-7-15-60-28-37(24-58-60)27-59-25-34(4)62(35(5)26-59)30-47-33(3)17-39(55)20-43(47)42-12-14-57-48-21-40(67-52(42)48)29-63-53(64)45-22-46(45)54(63)65/h8-12,14,16-21,24,28,31,34-35,45-46,56H,6-7,13,15,22-23,25-27,29-30H2,1-5H3/t34-,35-,45?,46?/m0/s1.
What are the key properties of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 949.69 g/mol, XLogP of 11.07, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[3-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]propyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 166555229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).