methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate

C67H80N8O9 — CID 157243157

IUPACmethyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate
SMILESCOC(=O)CNCc1cnc2c(Cc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.Cc1c(Cc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C.O
InChIInChI=1S/C34H40N4O4.C33H38N4O4.H2O/c1-24-27(20-31-34-28(11-12-36-31)19-26(22-37-34)21-35-23-33(39)40-3)7-4-8-29(24)30-9-5-10-32(25(30)2)42-16-6-13-38-14-17-41-18-15-38;1-23-26(19-30-33-27(10-11-35-30)18-25(21-36-33)20-34-22-32(38)39)6-3-7-28(23)29-8-4-9-31(24(29)2)41-15-5-12-37-13-16-40-17-14-37;/h4-5,7-12,19,22,35H,6,13-18,20-21,23H2,1-3H3;3-4,6-11,18,21,34H,5,12-17,19-20,22H2,1-2H3,(H,38,39);1H2
InChIKeySGKNDEMHMBYQQG-UHFFFAOYSA-N
MW1141.42 g/mol
LogP8.82
Rot. Bonds24

About methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate

methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate (PubChem CID 157243157) has the molecular formula C67H80N8O9 and a molecular weight of 1141.42 g/mol. Its IUPAC name is methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate.

Molecular Properties

Compound Namemethyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate
PubChem CID157243157
Molecular FormulaC67H80N8O9
Molecular Weight1141.42 g/mol
Exact Mass1140.60
IUPAC Namemethyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate
SMILESCOC(=O)CNCc1cnc2c(Cc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.Cc1c(Cc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C.O
InChIInChI=1S/C34H40N4O4.C33H38N4O4.H2O/c1-24-27(20-31-34-28(11-12-36-31)19-26(22-37-34)21-35-23-33(39)40-3)7-4-8-29(24)30-9-5-10-32(25(30)2)42-16-6-13-38-14-17-41-18-15-38;1-23-26(19-30-33-27(10-11-35-30)18-25(21-36-33)20-34-22-32(38)39)6-3-7-28(23)29-8-4-9-31(24(29)2)41-15-5-12-37-13-16-40-17-14-37;/h4-5,7-12,19,22,35H,6,13-18,20-21,23H2,1-3H3;3-4,6-11,18,21,34H,5,12-17,19-20,22H2,1-2H3,(H,38,39);1H2
InChIKeySGKNDEMHMBYQQG-UHFFFAOYSA-N
XLogP8.82
TPSA214.12 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.42
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate?
The IUPAC name of methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate (CID 157243157) is methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate.
What is the SMILES notation for methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate?
The canonical SMILES for methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate is COC(=O)CNCc1cnc2c(Cc3cccc(-c4cccc(OCCCN5CCOCC5)c4C)c3C)nccc2c1.Cc1c(Cc2nccc3cc(CNCC(=O)O)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1C.O.
What is the InChIKey of methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate?
The InChIKey is SGKNDEMHMBYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4.C33H38N4O4.H2O/c1-24-27(20-31-34-28(11-12-36-31)19-26(22-37-34)21-35-23-33(39)40-3)7-4-8-29(24)30-9-5-10-32(25(30)2)42-16-6-13-38-14-17-41-18-15-38;1-23-26(19-30-33-27(10-11-35-30)18-25(21-36-33)20-34-22-32(38)39)6-3-7-28(23)29-8-4-9-31(24(29)2)41-15-5-12-37-13-16-40-17-14-37;/h4-5,7-12,19,22,35H,6,13-18,20-21,23H2,1-3H3;3-4,6-11,18,21,34H,5,12-17,19-20,22H2,1-2H3,(H,38,39);1H2.
What are the key properties of methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate?
methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate has a molecular weight of 1141.42 g/mol, XLogP of 8.82, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetate;2-[[8-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methylamino]acetic acid;hydrate is sourced from PubChem (CID 157243157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).