5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)

C57H68F9N15O7 — CID 157069083

IUPAC5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
SMILESC[C@H]1C[C@@H](N)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.NC(C(=O)O)C(F)(F)F
InChIInChI=1S/2C19H22F3N5O2.C16H20N4O.C3H4F3NO2/c2*1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15;1-10-7-11(17)9-20(8-10)14-5-4-13(16(18)21)15-12(14)3-2-6-19-15;4-3(5,6)1(7)2(8)9/h2*2-6,10-11,16H,7-9,23H2,1H3,(H2,24,28)(H,26,29);2-6,10-11H,7-9,17H2,1H3,(H2,18,21);1H,7H2,(H,8,9)/t2*10-,11+,16?;10-,11+;/m000./s1
InChIKeyACFFYVXXDMEDEQ-BDPHCPNKSA-N
MW1246.25 g/mol
LogP4.58
Rot. Bonds11

About 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)

5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) (PubChem CID 157069083) has the molecular formula C57H68F9N15O7 and a molecular weight of 1246.25 g/mol. Its IUPAC name is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide).

Molecular Properties

Compound Name5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
PubChem CID157069083
Molecular FormulaC57H68F9N15O7
Molecular Weight1246.25 g/mol
Exact Mass1245.53
IUPAC Name5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
SMILESC[C@H]1C[C@@H](N)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.NC(C(=O)O)C(F)(F)F
InChIInChI=1S/2C19H22F3N5O2.C16H20N4O.C3H4F3NO2/c2*1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15;1-10-7-11(17)9-20(8-10)14-5-4-13(16(18)21)15-12(14)3-2-6-19-15;4-3(5,6)1(7)2(8)9/h2*2-6,10-11,16H,7-9,23H2,1H3,(H2,24,28)(H,26,29);2-6,10-11H,7-9,17H2,1H3,(H2,18,21);1H,7H2,(H,8,9)/t2*10-,11+,16?;10-,11+;/m000./s1
InChIKeyACFFYVXXDMEDEQ-BDPHCPNKSA-N
XLogP4.58
TPSA377.24 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.25
LogP ≤ 54.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) 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

N-cyclopropyl-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492818
N-[3-(dimethylamino)propyl]-3-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzamide
CID 53492947
N-[2-(dimethylamino)ethyl]-1-[3-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]propyl-methylamino]propylamino]acridine-4-carboxamide
CID 10930609
N-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methylamino]ethylamino]acridine-4-carboxamide
CID 10963558
N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide
CID 24939272
N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
CID 44577351
N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide
CID 44577352
N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide
CID 44577353
N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide
CID 44577354
N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
CID 44577355
N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
CID 44577356
N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide
CID 44577357

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)?
The IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) (CID 157069083) is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide).
What is the SMILES notation for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)?
The canonical SMILES for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) is C[C@H]1C[C@@H](N)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)C(N)C(F)(F)F)CN(c2ccc(C(N)=O)c3ncccc23)C1.NC(C(=O)O)C(F)(F)F.
What is the InChIKey of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)?
The InChIKey is ACFFYVXXDMEDEQ-BDPHCPNKSA-N. The full InChI is InChI=1S/2C19H22F3N5O2.C16H20N4O.C3H4F3NO2/c2*1-10-7-11(26-18(29)16(23)19(20,21)22)9-27(8-10)14-5-4-13(17(24)28)15-12(14)3-2-6-25-15;1-10-7-11(17)9-20(8-10)14-5-4-13(16(18)21)15-12(14)3-2-6-19-15;4-3(5,6)1(7)2(8)9/h2*2-6,10-11,16H,7-9,23H2,1H3,(H2,24,28)(H,26,29);2-6,10-11H,7-9,17H2,1H3,(H2,18,21);1H,7H2,(H,8,9)/t2*10-,11+,16?;10-,11+;/m000./s1.
What are the key properties of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)?
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) has a molecular weight of 1246.25 g/mol, XLogP of 4.58, 11 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide) is sourced from PubChem (CID 157069083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).