N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

C39H56F2N8O — CID 139511908

IUPACN-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCn1cncc1CN1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIInChI=1S/C39H56F2N8O/c1-46-29-43-25-33(46)27-48-24-23-47(22-16-35(30-9-3-2-4-10-30)45-38(50)32-14-17-39(40,41)18-15-32)26-34(48)28-49(21-6-5-19-42)36-13-7-11-31-12-8-20-44-37(31)36/h2-4,8-10,12,20,25,29,32,34-36H,5-7,11,13-19,21-24,26-28,42H2,1H3,(H,45,50)/t34-,35+,36+/m1/s1
InChIKeyGMWMGOKZOPXMAL-SBPNQFBHSA-N
MW690.93 g/mol
LogP5.49
Rot. Bonds15

About N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 139511908) has the molecular formula C39H56F2N8O and a molecular weight of 690.93 g/mol. Its IUPAC name is N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID139511908
Molecular FormulaC39H56F2N8O
Molecular Weight690.93 g/mol
Exact Mass690.45
IUPAC NameN-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCn1cncc1CN1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21
InChIInChI=1S/C39H56F2N8O/c1-46-29-43-25-33(46)27-48-24-23-47(22-16-35(30-9-3-2-4-10-30)45-38(50)32-14-17-39(40,41)18-15-32)26-34(48)28-49(21-6-5-19-42)36-13-7-11-31-12-8-20-44-37(31)36/h2-4,8-10,12,20,25,29,32,34-36H,5-7,11,13-19,21-24,26-28,42H2,1H3,(H,45,50)/t34-,35+,36+/m1/s1
InChIKeyGMWMGOKZOPXMAL-SBPNQFBHSA-N
XLogP5.49
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 139511871
4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 170233690
tert-butyl 4-[(3R)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-2-[[4-(oxan-4-ylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazine-1-carboxylate
CID 139511757
(3S)-5-[(1R,2R,5S)-2-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3R)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one;(3R)-5-[(3S)-3-[[4-aminobutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-4-methylpiperazin-1-yl]-1-(4-fluoro-4-methylcyclohexyl)-3-phenylpentan-1-one
CID 158304364
N-[(1S)-3-[(3S)-3-ethyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 170234532
tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 70964872
tert-butyl (2R)-2-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155767293
N'-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57343965
N-methyl-N'-[[(2S)-4-[(4-propan-2-ylphenyl)methyl]piperazin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 170233659
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718
N'-[[(2S)-4-cyclohexa-2,4-dien-1-ylpyrrolidin-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 146576710

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 139511908) is N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is Cn1cncc1CN1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc21.
What is the InChIKey of N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is GMWMGOKZOPXMAL-SBPNQFBHSA-N. The full InChI is InChI=1S/C39H56F2N8O/c1-46-29-43-25-33(46)27-48-24-23-47(22-16-35(30-9-3-2-4-10-30)45-38(50)32-14-17-39(40,41)18-15-32)26-34(48)28-49(21-6-5-19-42)36-13-7-11-31-12-8-20-44-37(31)36/h2-4,8-10,12,20,25,29,32,34-36H,5-7,11,13-19,21-24,26-28,42H2,1H3,(H,45,50)/t34-,35+,36+/m1/s1.
What are the key properties of N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 690.93 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 139511908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).