methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

C39H39N7O8 — CID 155132996

IUPACmethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)n2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C39H39N7O8/c1-51-36(47)32-16-6-12-28(41-32)22-45(23-29-13-7-17-33(42-29)37(48)52-2)20-26-10-5-11-27(40-26)21-46(24-30-14-8-18-34(43-30)38(49)53-3)25-31-15-9-19-35(44-31)39(50)54-4/h5-19H,20-25H2,1-4H3
InChIKeyQZKAYWUTVUVOKA-UHFFFAOYSA-N
MW733.78 g/mol
LogP4.21
Rot. Bonds16

About methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 155132996) has the molecular formula C39H39N7O8 and a molecular weight of 733.78 g/mol. Its IUPAC name is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
PubChem CID155132996
Molecular FormulaC39H39N7O8
Molecular Weight733.78 g/mol
Exact Mass733.29
IUPAC Namemethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)n2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C39H39N7O8/c1-51-36(47)32-16-6-12-28(41-32)22-45(23-29-13-7-17-33(42-29)37(48)52-2)20-26-10-5-11-27(40-26)21-46(24-30-14-8-18-34(43-30)38(49)53-3)25-31-15-9-19-35(44-31)39(50)54-4/h5-19H,20-25H2,1-4H3
InChIKeyQZKAYWUTVUVOKA-UHFFFAOYSA-N
XLogP4.21
TPSA176.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.78
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (CID 155132996) is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)n2)Cc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is QZKAYWUTVUVOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O8/c1-51-36(47)32-16-6-12-28(41-32)22-45(23-29-13-7-17-33(42-29)37(48)52-2)20-26-10-5-11-27(40-26)21-46(24-30-14-8-18-34(43-30)38(49)53-3)25-31-15-9-19-35(44-31)39(50)54-4/h5-19H,20-25H2,1-4H3.
What are the key properties of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 733.78 g/mol, XLogP of 4.21, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).