7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol

C65H49F2N9O4 — CID 146475074

IUPAC7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol
SMILESCOc1cccc(NC(c2ccc(-c3cc(C(Nc4nccc(-c5cc(F)cc(C(Nc6ccccn6)c6ccc7cccnc7c6O)c5F)c4C)c4ccccc4)c(O)c4ncccc34)cc2)c2ccc3cccnc3c2O)n1
InChIInChI=1S/C65H49F2N9O4/c1-37-44(49-34-43(66)35-50(55(49)67)60(74-52-17-6-7-29-68-52)47-27-25-41-15-10-31-70-59(41)63(47)78)28-33-72-65(37)76-57(39-12-4-3-5-13-39)51-36-48(45-16-11-32-71-61(45)64(51)79)38-20-22-42(23-21-38)56(75-53-18-8-19-54(73-53)80-2)46-26-24-40-14-9-30-69-58(40)62(46)77/h3-36,56-57,60,77-79H,1-2H3,(H,68,74)(H,72,76)(H,73,75)
InChIKeyBMEBXAPZLVKTSP-UHFFFAOYSA-N
MW1058.16 g/mol
LogP14.17
Rot. Bonds15

About 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol

7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol (PubChem CID 146475074) has the molecular formula C65H49F2N9O4 and a molecular weight of 1058.16 g/mol. Its IUPAC name is 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol
PubChem CID146475074
Molecular FormulaC65H49F2N9O4
Molecular Weight1058.16 g/mol
Exact Mass1057.39
IUPAC Name7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol
SMILESCOc1cccc(NC(c2ccc(-c3cc(C(Nc4nccc(-c5cc(F)cc(C(Nc6ccccn6)c6ccc7cccnc7c6O)c5F)c4C)c4ccccc4)c(O)c4ncccc34)cc2)c2ccc3cccnc3c2O)n1
InChIInChI=1S/C65H49F2N9O4/c1-37-44(49-34-43(66)35-50(55(49)67)60(74-52-17-6-7-29-68-52)47-27-25-41-15-10-31-70-59(41)63(47)78)28-33-72-65(37)76-57(39-12-4-3-5-13-39)51-36-48(45-16-11-32-71-61(45)64(51)79)38-20-22-42(23-21-38)56(75-53-18-8-19-54(73-53)80-2)46-26-24-40-14-9-30-69-58(40)62(46)77/h3-36,56-57,60,77-79H,1-2H3,(H,68,74)(H,72,76)(H,73,75)
InChIKeyBMEBXAPZLVKTSP-UHFFFAOYSA-N
XLogP14.17
TPSA183.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.16
LogP ≤ 514.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol?
The IUPAC name of 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol (CID 146475074) is 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol.
What is the SMILES notation for 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol?
The canonical SMILES for 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol is COc1cccc(NC(c2ccc(-c3cc(C(Nc4nccc(-c5cc(F)cc(C(Nc6ccccn6)c6ccc7cccnc7c6O)c5F)c4C)c4ccccc4)c(O)c4ncccc34)cc2)c2ccc3cccnc3c2O)n1.
What is the InChIKey of 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol?
The InChIKey is BMEBXAPZLVKTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49F2N9O4/c1-37-44(49-34-43(66)35-50(55(49)67)60(74-52-17-6-7-29-68-52)47-27-25-41-15-10-31-70-59(41)63(47)78)28-33-72-65(37)76-57(39-12-4-3-5-13-39)51-36-48(45-16-11-32-71-61(45)64(51)79)38-20-22-42(23-21-38)56(75-53-18-8-19-54(73-53)80-2)46-26-24-40-14-9-30-69-58(40)62(46)77/h3-36,56-57,60,77-79H,1-2H3,(H,68,74)(H,72,76)(H,73,75).
What are the key properties of 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol?
7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol has a molecular weight of 1058.16 g/mol, XLogP of 14.17, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[4-[2,5-difluoro-3-[(8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenyl]-3-methyl-2-pyridinyl]amino]-phenylmethyl]-5-[4-[(8-hydroxyquinolin-7-yl)-[(6-methoxy-2-pyridinyl)amino]methyl]phenyl]quinolin-8-ol is sourced from PubChem (CID 146475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).