N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide

C46H54FN7O4 — CID 149020880

IUPACN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(OC4=NC=C(F)CC4C(=O)NC4CCC(NC(=O)c5ccc6ccccc6n5)CC4)c3)c(CN3CCOCC3)c2)C[C@H](C)N1
InChIInChI=1S/C46H54FN7O4/c1-30-26-54(27-31(2)49-30)28-32-10-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-5-8-39(23-34)58-46-41(24-36(47)25-48-46)44(55)50-37-12-14-38(15-13-37)51-45(56)43-17-11-33-6-3-4-9-42(33)52-43/h3-11,16-17,22-23,25,30-31,37-38,41,49H,12-15,18-21,24,26-29H2,1-2H3,(H,50,55)(H,51,56)/t30-,31+,37?,38?,41?
InChIKeyQDLBIAGEZNPLPP-AECXEAIDSA-N
MW787.98 g/mol
LogP6.38
Rot. Bonds10

About N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide

N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide (PubChem CID 149020880) has the molecular formula C46H54FN7O4 and a molecular weight of 787.98 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
PubChem CID149020880
Molecular FormulaC46H54FN7O4
Molecular Weight787.98 g/mol
Exact Mass787.42
IUPAC NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(OC4=NC=C(F)CC4C(=O)NC4CCC(NC(=O)c5ccc6ccccc6n5)CC4)c3)c(CN3CCOCC3)c2)C[C@H](C)N1
InChIInChI=1S/C46H54FN7O4/c1-30-26-54(27-31(2)49-30)28-32-10-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-5-8-39(23-34)58-46-41(24-36(47)25-48-46)44(55)50-37-12-14-38(15-13-37)51-45(56)43-17-11-33-6-3-4-9-42(33)52-43/h3-11,16-17,22-23,25,30-31,37-38,41,49H,12-15,18-21,24,26-29H2,1-2H3,(H,50,55)(H,51,56)/t30-,31+,37?,38?,41?
InChIKeyQDLBIAGEZNPLPP-AECXEAIDSA-N
XLogP6.38
TPSA120.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.98
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide with MolForge

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
Cr-3465
CID 71474171
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 56678364
N-[2-(2,6-dimethylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2174479
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10626599
N-Methyl-4-{(E)-2-[({methyl-[2-methyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-carbamoyl}-methyl)-carbamoyl]-vinyl}-benzamide
CID 10744917
(6-(1-Isopropylpiperidin-4-yloxy)quinolin-2-yl)(morpholino)methanone
CID 11567158
3-({2-[6-(Quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-methyl)-benzoic acid
CID 44352422

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide (CID 149020880) is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(OC4=NC=C(F)CC4C(=O)NC4CCC(NC(=O)c5ccc6ccccc6n5)CC4)c3)c(CN3CCOCC3)c2)C[C@H](C)N1.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
The InChIKey is QDLBIAGEZNPLPP-AECXEAIDSA-N. The full InChI is InChI=1S/C46H54FN7O4/c1-30-26-54(27-31(2)49-30)28-32-10-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-5-8-39(23-34)58-46-41(24-36(47)25-48-46)44(55)50-37-12-14-38(15-13-37)51-45(56)43-17-11-33-6-3-4-9-42(33)52-43/h3-11,16-17,22-23,25,30-31,37-38,41,49H,12-15,18-21,24,26-29H2,1-2H3,(H,50,55)(H,51,56)/t30-,31+,37?,38?,41?.
What are the key properties of N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide?
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide has a molecular weight of 787.98 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoro-3,4-dihydropyridine-3-carbonyl]amino]cyclohexyl]quinoline-2-carboxamide is sourced from PubChem (CID 149020880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).