(3R)-5-[(1R,2S,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

C39H58FN5O — CID 161177096

IUPAC(3R)-5-[(1R,2S,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
SMILESCN1C[C@@H]2CC[C@H]([C@@H]1CN(CCCCN)C1CCCc3cccnc31)N2CC[C@H](CC(=O)C1CCC(C)(F)CC1)c1ccccc1
InChIInChI=1S/C39H58FN5O/c1-39(40)20-17-30(18-21-39)37(46)26-32(29-10-4-3-5-11-29)19-25-45-33-15-16-34(45)36(43(2)27-33)28-44(24-7-6-22-41)35-14-8-12-31-13-9-23-42-38(31)35/h3-5,9-11,13,23,30,32-36H,6-8,12,14-22,24-28,41H2,1-2H3/t30?,32-,33+,34-,35?,36+,39?/m1/s1
InChIKeyDJAJIQTWXXACBV-FKTHQQRVSA-N
MW631.93 g/mol
LogP6.70
Rot. Bonds14

About (3R)-5-[(1R,2S,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-[(1R,2S,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 (PubChem CID 161177096) has the molecular formula C39H58FN5O and a molecular weight of 631.93 g/mol. Its IUPAC name is (3R)-5-[(1R,2S,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.

Molecular Properties

Compound Name(3R)-5-[(1R,2S,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
PubChem CID161177096
Molecular FormulaC39H58FN5O
Molecular Weight631.93 g/mol
Exact Mass631.46
IUPAC Name(3R)-5-[(1R,2S,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
SMILESCN1C[C@@H]2CC[C@H]([C@@H]1CN(CCCCN)C1CCCc3cccnc31)N2CC[C@H](CC(=O)C1CCC(C)(F)CC1)c1ccccc1
InChIInChI=1S/C39H58FN5O/c1-39(40)20-17-30(18-21-39)37(46)26-32(29-10-4-3-5-11-29)19-25-45-33-15-16-34(45)36(43(2)27-33)28-44(24-7-6-22-41)35-14-8-12-31-13-9-23-42-38(31)35/h3-5,9-11,13,23,30,32-36H,6-8,12,14-22,24-28,41H2,1-2H3/t30?,32-,33+,34-,35?,36+,39?/m1/s1
InChIKeyDJAJIQTWXXACBV-FKTHQQRVSA-N
XLogP6.70
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.93
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-5-[(1R,2S,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 with MolForge

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Related Compounds

(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-[(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
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
(3R)-5-[(3S)-3-[[4-aminobutyl-[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperazin-1-yl]-1-cyclopentyl-3-phenylpentan-1-one
CID 158047760
8-O-benzyl 3-O-tert-butyl (1R,5S)-2-[[4-(1,3-dioxoisoindol-2-yl)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 155767247
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
2-[3-[[4-aminobutyl-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]acetamide
CID 121284940
N'-[(3-chloro-2-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 25177627
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
N'-[(5-methyl-1H-imidazol-4-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 58997023
N'-(5,6,7,8-tetrahydroquinolin-8-yl)-N'-(5,6,7,8-tetrahydroquinolin-3-ylmethyl)butane-1,4-diamine
CID 69493718

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,2S,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?
The IUPAC name of (3R)-5-[(1R,2S,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 (CID 161177096) is (3R)-5-[(1R,2S,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.
What is the SMILES notation for (3R)-5-[(1R,2S,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?
The canonical SMILES for (3R)-5-[(1R,2S,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 is CN1C[C@@H]2CC[C@H]([C@@H]1CN(CCCCN)C1CCCc3cccnc31)N2CC[C@H](CC(=O)C1CCC(C)(F)CC1)c1ccccc1.
What is the InChIKey of (3R)-5-[(1R,2S,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?
The InChIKey is DJAJIQTWXXACBV-FKTHQQRVSA-N. The full InChI is InChI=1S/C39H58FN5O/c1-39(40)20-17-30(18-21-39)37(46)26-32(29-10-4-3-5-11-29)19-25-45-33-15-16-34(45)36(43(2)27-33)28-44(24-7-6-22-41)35-14-8-12-31-13-9-23-42-38(31)35/h3-5,9-11,13,23,30,32-36H,6-8,12,14-22,24-28,41H2,1-2H3/t30?,32-,33+,34-,35?,36+,39?/m1/s1.
What are the key properties of (3R)-5-[(1R,2S,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-[(1R,2S,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 has a molecular weight of 631.93 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,2S,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 is sourced from PubChem (CID 161177096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).