bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid

C77H117FN6O4 — CID 158204365

IUPACbis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid
SMILESC.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CNCC(C)C.O=C(O)CC1CCC(c2ccnc3ccccc23)CC1.[2H]CF
InChIInChI=1S/2C25H36N2O.C17H19NO2.C8H19N.CH3F.CH4/c2*1-18(2)16-27(17-19(3)4)25(28)15-20-9-11-21(12-10-20)22-13-14-26-24-8-6-5-7-23(22)24;19-17(20)11-12-5-7-13(8-6-12)14-9-10-18-16-4-2-1-3-15(14)16;1-7(2)5-9-6-8(3)4;1-2;/h2*5-8,13-14,18-21H,9-12,15-17H2,1-4H3;1-4,9-10,12-13H,5-8,11H2,(H,19,20);7-9H,5-6H2,1-4H3;1H3;1H4/i;;;;1D;
InChIKeyGBHXOMUHVQGXKR-YGJXFZMTSA-N
MW1210.83 g/mol
LogP19.17
Rot. Bonds21

About bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid

bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid (PubChem CID 158204365) has the molecular formula C77H117FN6O4 and a molecular weight of 1210.83 g/mol. Its IUPAC name is bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid.

Molecular Properties

Compound Namebis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid
PubChem CID158204365
Molecular FormulaC77H117FN6O4
Molecular Weight1210.83 g/mol
Exact Mass1209.92
IUPAC Namebis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid
SMILESC.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CNCC(C)C.O=C(O)CC1CCC(c2ccnc3ccccc23)CC1.[2H]CF
InChIInChI=1S/2C25H36N2O.C17H19NO2.C8H19N.CH3F.CH4/c2*1-18(2)16-27(17-19(3)4)25(28)15-20-9-11-21(12-10-20)22-13-14-26-24-8-6-5-7-23(22)24;19-17(20)11-12-5-7-13(8-6-12)14-9-10-18-16-4-2-1-3-15(14)16;1-7(2)5-9-6-8(3)4;1-2;/h2*5-8,13-14,18-21H,9-12,15-17H2,1-4H3;1-4,9-10,12-13H,5-8,11H2,(H,19,20);7-9H,5-6H2,1-4H3;1H3;1H4/i;;;;1D;
InChIKeyGBHXOMUHVQGXKR-YGJXFZMTSA-N
XLogP19.17
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.83
LogP ≤ 519.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 16090330
2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
(S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-quinolin-3-yl-propionic acid
CID 9825804
(R)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-quinolin-3-yl-propionic acid
CID 10719036
(3S)-3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 44396023
2-[4-[4-[4-(Phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064459
4-[3-[(2R)-3-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indol-1-yl]-4-oxobutanoic acid
CID 9832198
N-[(3-acetamidophenyl)methyl]-2-pyridin-3-yl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44536391
2-[4-[4-[4-[(3-Propan-2-ylphenyl)carbamoyl]quinolin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90655568
Nte-2
CID 91801117
4-Phenyl-N-(4-(4-(quinolin-4-yl)piperazin-1-yl)butyl)cyclohexanecarboxamide
CID 73670900

Frequently Asked Questions

What is the IUPAC name of bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid?
The IUPAC name of bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid (CID 158204365) is bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid.
What is the SMILES notation for bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid?
The canonical SMILES for bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid is C.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CN(CC(C)C)C(=O)CC1CCC(c2ccnc3ccccc23)CC1.CC(C)CNCC(C)C.O=C(O)CC1CCC(c2ccnc3ccccc23)CC1.[2H]CF.
What is the InChIKey of bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid?
The InChIKey is GBHXOMUHVQGXKR-YGJXFZMTSA-N. The full InChI is InChI=1S/2C25H36N2O.C17H19NO2.C8H19N.CH3F.CH4/c2*1-18(2)16-27(17-19(3)4)25(28)15-20-9-11-21(12-10-20)22-13-14-26-24-8-6-5-7-23(22)24;19-17(20)11-12-5-7-13(8-6-12)14-9-10-18-16-4-2-1-3-15(14)16;1-7(2)5-9-6-8(3)4;1-2;/h2*5-8,13-14,18-21H,9-12,15-17H2,1-4H3;1-4,9-10,12-13H,5-8,11H2,(H,19,20);7-9H,5-6H2,1-4H3;1H3;1H4/i;;;;1D;.
What are the key properties of bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid?
bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid has a molecular weight of 1210.83 g/mol, XLogP of 19.17, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide);deuterio(fluoro)methane;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;2-(4-quinolin-4-ylcyclohexyl)acetic acid is sourced from PubChem (CID 158204365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).