4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C68H102ClN9O8S4 — CID 139492955

IUPAC4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESCC1Cc2ccccc2CN1S(=O)(=O)N1CCCN(CC2CCCC(C3CN(S(=O)(=O)N4CCCN(CC5CCCCC5)CCCN(S(=O)(=O)Cc5ccccc5)C[C@H](C)C4)Cc4ccc(Cl)cc43)C2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C[C@H](C)C1
InChIInChI=1S/C68H102ClN9O8S4/c1-54-44-73(87(79,80)53-58-21-10-7-11-22-58)37-15-33-71(48-57-19-8-6-9-20-57)35-17-39-75(46-54)89(83,84)77-50-63-27-28-64(69)43-67(63)68(52-77)61-26-14-23-59(42-61)49-72-34-16-38-74(88(81,82)66-31-29-65(30-32-66)70(4)5)45-55(2)47-76(40-18-36-72)90(85,86)78-51-62-25-13-12-24-60(62)41-56(78)3/h7,10-13,21-22,24-25,27-32,43,54-57,59,61,68H,6,8-9,14-20,23,26,33-42,44-53H2,1-5H3/t54-,55-,56?,59?,61?,68?/m0/s1
InChIKeyGHKHLOFHWOZFIG-INNQCXGDSA-N
MW1337.34 g/mol
LogP10.22
Rot. Bonds15

About 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139492955) has the molecular formula C68H102ClN9O8S4 and a molecular weight of 1337.34 g/mol. Its IUPAC name is 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
PubChem CID139492955
Molecular FormulaC68H102ClN9O8S4
Molecular Weight1337.34 g/mol
Exact Mass1335.64
IUPAC Name4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESCC1Cc2ccccc2CN1S(=O)(=O)N1CCCN(CC2CCCC(C3CN(S(=O)(=O)N4CCCN(CC5CCCCC5)CCCN(S(=O)(=O)Cc5ccccc5)C[C@H](C)C4)Cc4ccc(Cl)cc43)C2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C[C@H](C)C1
InChIInChI=1S/C68H102ClN9O8S4/c1-54-44-73(87(79,80)53-58-21-10-7-11-22-58)37-15-33-71(48-57-19-8-6-9-20-57)35-17-39-75(46-54)89(83,84)77-50-63-27-28-64(69)43-67(63)68(52-77)61-26-14-23-59(42-61)49-72-34-16-38-74(88(81,82)66-31-29-65(30-32-66)70(4)5)45-55(2)47-76(40-18-36-72)90(85,86)78-51-62-25-13-12-24-60(62)41-56(78)3/h7,10-13,21-22,24-25,27-32,43,54-57,59,61,68H,6,8-9,14-20,23,26,33-42,44-53H2,1-5H3/t54-,55-,56?,59?,61?,68?/m0/s1
InChIKeyGHKHLOFHWOZFIG-INNQCXGDSA-N
XLogP10.22
TPSA165.72 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.34
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492973
4-[[(3S)-5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-9-[(4,4-difluorocyclohexyl)methyl]-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492914
4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492966
4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139491069
4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492943
4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492971
4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
CID 166635374
(3R)-1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 92865653
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287400
3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
CID 58765512
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
3-methyl-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 110750687

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139492955) is 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is CC1Cc2ccccc2CN1S(=O)(=O)N1CCCN(CC2CCCC(C3CN(S(=O)(=O)N4CCCN(CC5CCCCC5)CCCN(S(=O)(=O)Cc5ccccc5)C[C@H](C)C4)Cc4ccc(Cl)cc43)C2)CCCN(S(=O)(=O)c2ccc(N(C)C)cc2)C[C@H](C)C1.
What is the InChIKey of 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The InChIKey is GHKHLOFHWOZFIG-INNQCXGDSA-N. The full InChI is InChI=1S/C68H102ClN9O8S4/c1-54-44-73(87(79,80)53-58-21-10-7-11-22-58)37-15-33-71(48-57-19-8-6-9-20-57)35-17-39-75(46-54)89(83,84)77-50-63-27-28-64(69)43-67(63)68(52-77)61-26-14-23-59(42-61)49-72-34-16-38-74(88(81,82)66-31-29-65(30-32-66)70(4)5)45-55(2)47-76(40-18-36-72)90(85,86)78-51-62-25-13-12-24-60(62)41-56(78)3/h7,10-13,21-22,24-25,27-32,43,54-57,59,61,68H,6,8-9,14-20,23,26,33-42,44-53H2,1-5H3/t54-,55-,56?,59?,61?,68?/m0/s1.
What are the key properties of 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 1337.34 g/mol, XLogP of 10.22, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-9-[[3-[2-[[(3S)-5-benzylsulfonyl-9-(cyclohexylmethyl)-3-methyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexyl]methyl]-3-methyl-5-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).