methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate

C49H50FN5O6 — CID 123947907

IUPACmethyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate
SMILESCOC(=O)c1ccc(CC2CCCN(C(=O)c3ccc(Nc4cccc(C(N)O)c4C)c4cccc(C)c34)C2)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1
InChIInChI=1S/C49H50FN5O6/c1-29-8-4-11-35-41(52-40-14-6-10-34(30(40)2)46(51)56)19-17-37(44(29)35)48(58)55-21-7-9-31(28-55)26-32-15-16-33(49(59)60-3)27-43(32)53-42-20-18-38(45-36(42)12-5-13-39(45)50)47(57)54-22-24-61-25-23-54/h4-6,8,10-20,27,31,46,52-53,56H,7,9,21-26,28,51H2,1-3H3
InChIKeyQSIMZDWJURDOAV-UHFFFAOYSA-N
MW823.97 g/mol
LogP8.54
Rot. Bonds10

About methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate

methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate (PubChem CID 123947907) has the molecular formula C49H50FN5O6 and a molecular weight of 823.97 g/mol. Its IUPAC name is methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate
PubChem CID123947907
Molecular FormulaC49H50FN5O6
Molecular Weight823.97 g/mol
Exact Mass823.37
IUPAC Namemethyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate
SMILESCOC(=O)c1ccc(CC2CCCN(C(=O)c3ccc(Nc4cccc(C(N)O)c4C)c4cccc(C)c34)C2)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1
InChIInChI=1S/C49H50FN5O6/c1-29-8-4-11-35-41(52-40-14-6-10-34(30(40)2)46(51)56)19-17-37(44(29)35)48(58)55-21-7-9-31(28-55)26-32-15-16-33(49(59)60-3)27-43(32)53-42-20-18-38(45-36(42)12-5-13-39(45)50)47(57)54-22-24-61-25-23-54/h4-6,8,10-20,27,31,46,52-53,56H,7,9,21-26,28,51H2,1-3H3
InChIKeyQSIMZDWJURDOAV-UHFFFAOYSA-N
XLogP8.54
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.97
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate with MolForge

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Related Compounds

(2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587155
(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587190
(2S)-2-[[2,6-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587432
(2S)-2-[[2,6-difluoro-4-[(3S)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587670
(2S)-2-[[2,6-difluoro-4-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587725
(2S)-2-[[2,6-difluoro-4-[(2R)-2-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587891
(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587949
(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291852
2-[[4-[1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoyl]amino]ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 76316292
2-[[4-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoyl]amino]ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoate
CID 76330881
4-fluoro-3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
CID 59315486
Methyl 3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]-4-methylbenzoate
CID 71185985

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate (CID 123947907) is methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate is COC(=O)c1ccc(CC2CCCN(C(=O)c3ccc(Nc4cccc(C(N)O)c4C)c4cccc(C)c34)C2)c(Nc2ccc(C(=O)N3CCOCC3)c3c(F)cccc23)c1.
What is the InChIKey of methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate?
The InChIKey is QSIMZDWJURDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50FN5O6/c1-29-8-4-11-35-41(52-40-14-6-10-34(30(40)2)46(51)56)19-17-37(44(29)35)48(58)55-21-7-9-31(28-55)26-32-15-16-33(49(59)60-3)27-43(32)53-42-20-18-38(45-36(42)12-5-13-39(45)50)47(57)54-22-24-61-25-23-54/h4-6,8,10-20,27,31,46,52-53,56H,7,9,21-26,28,51H2,1-3H3.
What are the key properties of methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate?
methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate has a molecular weight of 823.97 g/mol, XLogP of 8.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[4-[3-[amino(hydroxy)methyl]-2-methylanilino]-8-methylnaphthalene-1-carbonyl]piperidin-3-yl]methyl]-3-[[5-fluoro-4-(morpholine-4-carbonyl)naphthalen-1-yl]amino]benzoate is sourced from PubChem (CID 123947907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).