(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine

C55H75N9 — CID 146399260

IUPAC(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNC[C@@H]1C[C@@H]1CN(C[C@H]1Cc2ccc(C3CC[C@H](N(CC[C@H]4Cc5c(cccc5N5CCNCC5)CN4)CC4CCCCC4)c4ncccc43)cc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C55H75N9/c56-32-43-29-45(43)36-64(52-15-4-10-39-12-6-21-58-54(39)52)37-47-30-40-16-17-41(28-44(40)34-61-47)48-18-19-53(55-49(48)13-7-22-59-55)63(35-38-8-2-1-3-9-38)25-20-46-31-50-42(33-60-46)11-5-14-51(50)62-26-23-57-24-27-62/h5-7,11-14,16-17,21-22,28,38,43,45-48,52-53,57,60-61H,1-4,8-10,15,18-20,23-27,29-37,56H2/t43-,45+,46-,47+,48?,52-,53-/m0/s1
InChIKeyDEGXSSCFVMWKIC-BVIDMKDCSA-N
MW862.27 g/mol
LogP7.83
Rot. Bonds14

About (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 146399260) has the molecular formula C55H75N9 and a molecular weight of 862.27 g/mol. Its IUPAC name is (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID146399260
Molecular FormulaC55H75N9
Molecular Weight862.27 g/mol
Exact Mass861.61
IUPAC Name(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNC[C@@H]1C[C@@H]1CN(C[C@H]1Cc2ccc(C3CC[C@H](N(CC[C@H]4Cc5c(cccc5N5CCNCC5)CN4)CC4CCCCC4)c4ncccc43)cc2CN1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C55H75N9/c56-32-43-29-45(43)36-64(52-15-4-10-39-12-6-21-58-54(39)52)37-47-30-40-16-17-41(28-44(40)34-61-47)48-18-19-53(55-49(48)13-7-22-59-55)63(35-38-8-2-1-3-9-38)25-20-46-31-50-42(33-60-46)11-5-14-51(50)62-26-23-57-24-27-62/h5-7,11-14,16-17,21-22,28,38,43,45-48,52-53,57,60-61H,1-4,8-10,15,18-20,23-27,29-37,56H2/t43-,45+,46-,47+,48?,52-,53-/m0/s1
InChIKeyDEGXSSCFVMWKIC-BVIDMKDCSA-N
XLogP7.83
TPSA97.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.27
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine 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

(8S)-N-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-(3-piperidin-4-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 166488267
N-methyl-N-[[(3R)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398708
(E)-N'-[(8S)-5-[(3R)-3-[[[(8S)-5-[(3S)-3-[[[(E)-4-(morpholin-4-ylamino)but-2-enyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-[(E)-4-(pyridin-2-ylmethylamino)but-2-enyl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-yl]-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]but-2-ene-1,4-diamine
CID 146399055
4-[(3R)-3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]piperazine-1-carboxylic acid
CID 174980342
(8S)-N-[[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398898
(8S)-N-[[(3S)-5-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 159315888
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 135314388
N-[[3-(aminomethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 135313775
(8S)-N-[[(3R)-5-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 146399110
(8S)-N-[[4-(aminomethyl)phenyl]methyl]-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 146398434
4-[(3R)-7-[(6aR,10aS)-10-[[(3R)-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-6,6a,7,8,9,10a-hexahydro-5H-1,10-phenanthrolin-5-yl]-3-[[(4aS,10bS)-6-[(3R)-3-[[(4aR,10bR)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-5-morpholin-4-yl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-5-yl]morpholine
CID 146398753
(E)-N-(pyridin-4-ylmethyl)-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 135314390

Frequently Asked Questions

What is the IUPAC name of (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 146399260) is (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine is NC[C@@H]1C[C@@H]1CN(C[C@H]1Cc2ccc(C3CC[C@H](N(CC[C@H]4Cc5c(cccc5N5CCNCC5)CN4)CC4CCCCC4)c4ncccc43)cc2CN1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is DEGXSSCFVMWKIC-BVIDMKDCSA-N. The full InChI is InChI=1S/C55H75N9/c56-32-43-29-45(43)36-64(52-15-4-10-39-12-6-21-58-54(39)52)37-47-30-40-16-17-41(28-44(40)34-61-47)48-18-19-53(55-49(48)13-7-22-59-55)63(35-38-8-2-1-3-9-38)25-20-46-31-50-42(33-60-46)11-5-14-51(50)62-26-23-57-24-27-62/h5-7,11-14,16-17,21-22,28,38,43,45-48,52-53,57,60-61H,1-4,8-10,15,18-20,23-27,29-37,56H2/t43-,45+,46-,47+,48?,52-,53-/m0/s1.
What are the key properties of (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 862.27 g/mol, XLogP of 7.83, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-[(3R)-3-[[[(1S,2R)-2-(aminomethyl)cyclopropyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-N-(cyclohexylmethyl)-N-[2-[(3R)-5-piperazin-1-yl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 146399260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).