methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C46H58N4O8 — CID 135179412

IUPACmethyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCCN(c1cc(-c2ccc(OCCCOc3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)cc2)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C46H58N4O8/c1-8-49(35-16-20-56-21-17-35)41-24-34(23-38(31(41)6)43(51)47-26-40-29(4)22-30(5)48-44(40)52)32-10-13-36(14-11-32)57-18-9-19-58-37-15-12-33-27-50(45(53)39(33)25-37)42(28(2)3)46(54)55-7/h10-15,22-25,28,35,42-43,47,51H,8-9,16-21,26-27H2,1-7H3,(H,48,52)
InChIKeyPRPXJSIMWCZLFZ-UHFFFAOYSA-N
MW794.99 g/mol
LogP6.75
Rot. Bonds17

About methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 135179412) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID135179412
Molecular FormulaC46H58N4O8
Molecular Weight794.99 g/mol
Exact Mass794.43
IUPAC Namemethyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCCN(c1cc(-c2ccc(OCCCOc3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)cc2)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C46H58N4O8/c1-8-49(35-16-20-56-21-17-35)41-24-34(23-38(31(41)6)43(51)47-26-40-29(4)22-30(5)48-44(40)52)32-10-13-36(14-11-32)57-18-9-19-58-37-15-12-33-27-50(45(53)39(33)25-37)42(28(2)3)46(54)55-7/h10-15,22-25,28,35,42-43,47,51H,8-9,16-21,26-27H2,1-7H3,(H,48,52)
InChIKeyPRPXJSIMWCZLFZ-UHFFFAOYSA-N
XLogP6.75
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 135179412) is methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is CCN(c1cc(-c2ccc(OCCCOc3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)cc2)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is PRPXJSIMWCZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-8-49(35-16-20-56-21-17-35)41-24-34(23-38(31(41)6)43(51)47-26-40-29(4)22-30(5)48-44(40)52)32-10-13-36(14-11-32)57-18-9-19-58-37-15-12-33-27-50(45(53)39(33)25-37)42(28(2)3)46(54)55-7/h10-15,22-25,28,35,42-43,47,51H,8-9,16-21,26-27H2,1-7H3,(H,48,52).
What are the key properties of methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 794.99 g/mol, XLogP of 6.75, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[4-[3-[[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-hydroxymethyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]phenoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 135179412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).