N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide

C46H52FN7O4 — CID 59190404

IUPACN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cccc6cccnc56)CC4)c3)c(CN3CCOCC3)c2)C[C@H](C)N1
InChIInChI=1S/C46H52FN7O4/c1-30-26-54(27-31(2)50-30)28-32-11-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-3-9-39(23-34)58-46-42(24-36(47)25-49-46)45(56)52-38-14-12-37(13-15-38)51-44(55)41-10-4-6-33-8-5-17-48-43(33)41/h3-11,16-17,22-25,30-31,37-38,50H,12-15,18-21,26-29H2,1-2H3,(H,51,55)(H,52,56)/t30-,31+,37?,38?
InChIKeyRECANOGJVWFNAY-VVRAVBKMSA-N
MW785.97 g/mol
LogP6.71
Rot. Bonds11

About N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide

N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide (PubChem CID 59190404) has the molecular formula C46H52FN7O4 and a molecular weight of 785.97 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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide
PubChem CID59190404
Molecular FormulaC46H52FN7O4
Molecular Weight785.97 g/mol
Exact Mass785.41
IUPAC NameN-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cccc6cccnc56)CC4)c3)c(CN3CCOCC3)c2)C[C@H](C)N1
InChIInChI=1S/C46H52FN7O4/c1-30-26-54(27-31(2)50-30)28-32-11-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-3-9-39(23-34)58-46-42(24-36(47)25-49-46)45(56)52-38-14-12-37(13-15-38)51-44(55)41-10-4-6-33-8-5-17-48-43(33)41/h3-11,16-17,22-25,30-31,37-38,50H,12-15,18-21,26-29H2,1-2H3,(H,51,55)(H,52,56)/t30-,31+,37?,38?
InChIKeyRECANOGJVWFNAY-VVRAVBKMSA-N
XLogP6.71
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.97
LogP ≤ 56.71
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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide with MolForge

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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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide (CID 59190404) is N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cccc6cccnc56)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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide?
The InChIKey is RECANOGJVWFNAY-VVRAVBKMSA-N. The full InChI is InChI=1S/C46H52FN7O4/c1-30-26-54(27-31(2)50-30)28-32-11-16-40(35(22-32)29-53-18-20-57-21-19-53)34-7-3-9-39(23-34)58-46-42(24-36(47)25-49-46)45(56)52-38-14-12-37(13-15-38)51-44(55)41-10-4-6-33-8-5-17-48-43(33)41/h3-11,16-17,22-25,30-31,37-38,50H,12-15,18-21,26-29H2,1-2H3,(H,51,55)(H,52,56)/t30-,31+,37?,38?.
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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide?
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide has a molecular weight of 785.97 g/mol, XLogP of 6.71, 11 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-fluoropyridine-3-carbonyl]amino]cyclohexyl]quinoline-8-carboxamide is sourced from PubChem (CID 59190404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).