1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C56H70N8O11 — CID 138620341

IUPAC1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOCC3COCCC3N(C)c3cc(-c4ccc(OC)c(OC)c4)nc(-c4cccc(OCC(O)CNC)c4)n3)n2)c1
InChIInChI=1S/C56H70N8O11/c1-57-31-42(65)35-74-44-11-7-9-39(25-44)55-59-46(37-13-15-49(68-5)51(27-37)69-6)29-53(61-55)63(3)48-17-20-70-33-41(48)34-71-22-19-64(18-21-67-4)54-30-47(38-14-16-50-52(28-38)73-24-23-72-50)60-56(62-54)40-10-8-12-45(26-40)75-36-43(66)32-58-2/h7-16,25-30,41-43,48,57-58,65-66H,17-24,31-36H2,1-6H3
InChIKeyNXOMNUYCYZQDEP-UHFFFAOYSA-N
MW1031.22 g/mol
LogP5.65
Rot. Bonds27

About 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 138620341) has the molecular formula C56H70N8O11 and a molecular weight of 1031.22 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID138620341
Molecular FormulaC56H70N8O11
Molecular Weight1031.22 g/mol
Exact Mass1030.52
IUPAC Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOCC3COCCC3N(C)c3cc(-c4ccc(OC)c(OC)c4)nc(-c4cccc(OCC(O)CNC)c4)n3)n2)c1
InChIInChI=1S/C56H70N8O11/c1-57-31-42(65)35-74-44-11-7-9-39(25-44)55-59-46(37-13-15-49(68-5)51(27-37)69-6)29-53(61-55)63(3)48-17-20-70-33-41(48)34-71-22-19-64(18-21-67-4)54-30-47(38-14-16-50-52(28-38)73-24-23-72-50)60-56(62-54)40-10-8-12-45(26-40)75-36-43(66)32-58-2/h7-16,25-30,41-43,48,57-58,65-66H,17-24,31-36H2,1-6H3
InChIKeyNXOMNUYCYZQDEP-UHFFFAOYSA-N
XLogP5.65
TPSA205.63 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.22
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 138620341) is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(CCOC)CCOCC3COCCC3N(C)c3cc(-c4ccc(OC)c(OC)c4)nc(-c4cccc(OCC(O)CNC)c4)n3)n2)c1.
What is the InChIKey of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NXOMNUYCYZQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N8O11/c1-57-31-42(65)35-74-44-11-7-9-39(25-44)55-59-46(37-13-15-49(68-5)51(27-37)69-6)29-53(61-55)63(3)48-17-20-70-33-41(48)34-71-22-19-64(18-21-67-4)54-30-47(38-14-16-50-52(28-38)73-24-23-72-50)60-56(62-54)40-10-8-12-45(26-40)75-36-43(66)32-58-2/h7-16,25-30,41-43,48,57-58,65-66H,17-24,31-36H2,1-6H3.
What are the key properties of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1031.22 g/mol, XLogP of 5.65, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[2-[[4-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-3-yl]methoxy]ethyl-(2-methoxyethyl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 138620341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).