N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide

C54H49ClN12O3S — CID 148558298

IUPACN-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1ccc3c(c1)nc(-c1cc(-c4cncn4C)nc4ccccc14)n3-c1ccc3c(c1)CCC(=O)N3)c1nnc(C)n1-2
InChIInChI=1S/C54H49ClN12O3S/c1-30-31(2)71-54-49(30)50(33-12-16-36(55)17-13-33)61-44(52-64-63-32(3)66(52)54)27-48(69)57-22-8-5-9-23-58-53(70)35-14-20-45-42(25-35)62-51(67(45)37-18-19-40-34(24-37)15-21-47(68)60-40)39-26-43(46-28-56-29-65(46)4)59-41-11-7-6-10-38(39)41/h6-7,10-14,16-20,24-26,28-29,44H,5,8-9,15,21-23,27H2,1-4H3,(H,57,69)(H,58,70)(H,60,68)/t44-/m0/s1
InChIKeyMUMOAWAISOWPKS-SJARJILFSA-N
MW981.59 g/mol
LogP9.75
Rot. Bonds13

About N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide

N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide (PubChem CID 148558298) has the molecular formula C54H49ClN12O3S and a molecular weight of 981.59 g/mol. Its IUPAC name is N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide
PubChem CID148558298
Molecular FormulaC54H49ClN12O3S
Molecular Weight981.59 g/mol
Exact Mass980.35
IUPAC NameN-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1ccc3c(c1)nc(-c1cc(-c4cncn4C)nc4ccccc14)n3-c1ccc3c(c1)CCC(=O)N3)c1nnc(C)n1-2
InChIInChI=1S/C54H49ClN12O3S/c1-30-31(2)71-54-49(30)50(33-12-16-36(55)17-13-33)61-44(52-64-63-32(3)66(52)54)27-48(69)57-22-8-5-9-23-58-53(70)35-14-20-45-42(25-35)62-51(67(45)37-18-19-40-34(24-37)15-21-47(68)60-40)39-26-43(46-28-56-29-65(46)4)59-41-11-7-6-10-38(39)41/h6-7,10-14,16-20,24-26,28-29,44H,5,8-9,15,21-23,27H2,1-4H3,(H,57,69)(H,58,70)(H,60,68)/t44-/m0/s1
InChIKeyMUMOAWAISOWPKS-SJARJILFSA-N
XLogP9.75
TPSA178.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.59
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide (CID 148558298) is N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1ccc3c(c1)nc(-c1cc(-c4cncn4C)nc4ccccc14)n3-c1ccc3c(c1)CCC(=O)N3)c1nnc(C)n1-2.
What is the InChIKey of N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide?
The InChIKey is MUMOAWAISOWPKS-SJARJILFSA-N. The full InChI is InChI=1S/C54H49ClN12O3S/c1-30-31(2)71-54-49(30)50(33-12-16-36(55)17-13-33)61-44(52-64-63-32(3)66(52)54)27-48(69)57-22-8-5-9-23-58-53(70)35-14-20-45-42(25-35)62-51(67(45)37-18-19-40-34(24-37)15-21-47(68)60-40)39-26-43(46-28-56-29-65(46)4)59-41-11-7-6-10-38(39)41/h6-7,10-14,16-20,24-26,28-29,44H,5,8-9,15,21-23,27H2,1-4H3,(H,57,69)(H,58,70)(H,60,68)/t44-/m0/s1.
What are the key properties of N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide?
N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide has a molecular weight of 981.59 g/mol, XLogP of 9.75, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[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]amino]pentyl]-2-[2-(3-methylimidazol-4-yl)quinolin-4-yl]-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 148558298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).