methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

C41H45N5O9 — CID 22320068

IUPACmethyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1cccc(-c2cc(-c3ccc(C#CCCCCO)cc3)cc(-c3cccc(CN(CC(=O)OC)CC(=O)OC)n3)n2)n1
InChIInChI=1S/C41H45N5O9/c1-52-38(48)25-45(26-39(49)53-2)23-32-12-9-14-34(42-32)36-21-31(30-18-16-29(17-19-30)11-7-5-6-8-20-47)22-37(44-36)35-15-10-13-33(43-35)24-46(27-40(50)54-3)28-41(51)55-4/h9-10,12-19,21-22,47H,5-6,8,20,23-28H2,1-4H3
InChIKeySSAVCUFDTJMVOT-UHFFFAOYSA-N
MW751.84 g/mol
LogP3.68
Rot. Bonds18

About methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 22320068) has the molecular formula C41H45N5O9 and a molecular weight of 751.84 g/mol. Its IUPAC name is methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID22320068
Molecular FormulaC41H45N5O9
Molecular Weight751.84 g/mol
Exact Mass751.32
IUPAC Namemethyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1cccc(-c2cc(-c3ccc(C#CCCCCO)cc3)cc(-c3cccc(CN(CC(=O)OC)CC(=O)OC)n3)n2)n1
InChIInChI=1S/C41H45N5O9/c1-52-38(48)25-45(26-39(49)53-2)23-32-12-9-14-34(42-32)36-21-31(30-18-16-29(17-19-30)11-7-5-6-8-20-47)22-37(44-36)35-15-10-13-33(43-35)24-46(27-40(50)54-3)28-41(51)55-4/h9-10,12-19,21-22,47H,5-6,8,20,23-28H2,1-4H3
InChIKeySSAVCUFDTJMVOT-UHFFFAOYSA-N
XLogP3.68
TPSA170.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 22320068) is methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)Cc1cccc(-c2cc(-c3ccc(C#CCCCCO)cc3)cc(-c3cccc(CN(CC(=O)OC)CC(=O)OC)n3)n2)n1.
What is the InChIKey of methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is SSAVCUFDTJMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O9/c1-52-38(48)25-45(26-39(49)53-2)23-32-12-9-14-34(42-32)36-21-31(30-18-16-29(17-19-30)11-7-5-6-8-20-47)22-37(44-36)35-15-10-13-33(43-35)24-46(27-40(50)54-3)28-41(51)55-4/h9-10,12-19,21-22,47H,5-6,8,20,23-28H2,1-4H3.
What are the key properties of methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 751.84 g/mol, XLogP of 3.68, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 22320068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).