methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

C39H39N7O9 — CID 155133116

IUPACmethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cccc(C(=O)OC)n2)Cc2cc(=O)cc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)[nH]2)n1
InChIInChI=1S/C39H39N7O9/c1-52-36(48)32-13-5-9-25(41-32)19-45(20-26-10-6-14-33(42-26)37(49)53-2)23-29-17-31(47)18-30(40-29)24-46(21-27-11-7-15-34(43-27)38(50)54-3)22-28-12-8-16-35(44-28)39(51)55-4/h5-18H,19-24H2,1-4H3,(H,40,47)
InChIKeyPQRDGKTWFWAPQH-UHFFFAOYSA-N
MW749.78 g/mol
LogP3.51
Rot. Bonds16

About methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 155133116) has the molecular formula C39H39N7O9 and a molecular weight of 749.78 g/mol. Its IUPAC name is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]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]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
PubChem CID155133116
Molecular FormulaC39H39N7O9
Molecular Weight749.78 g/mol
Exact Mass749.28
IUPAC Namemethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cccc(C(=O)OC)n2)Cc2cc(=O)cc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)[nH]2)n1
InChIInChI=1S/C39H39N7O9/c1-52-36(48)32-13-5-9-25(41-32)19-45(20-26-10-6-14-33(42-26)37(49)53-2)23-29-17-31(47)18-30(40-29)24-46(21-27-11-7-15-34(43-27)38(50)54-3)22-28-12-8-16-35(44-28)39(51)55-4/h5-18H,19-24H2,1-4H3,(H,40,47)
InChIKeyPQRDGKTWFWAPQH-UHFFFAOYSA-N
XLogP3.51
TPSA196.10 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
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]-4-oxo-1H-pyridin-2-yl]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]-4-oxo-1H-pyridin-2-yl]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]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (CID 155133116) is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]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]-4-oxo-1H-pyridin-2-yl]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]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(Cc2cccc(C(=O)OC)n2)Cc2cc(=O)cc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)[nH]2)n1.
What is the InChIKey of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is PQRDGKTWFWAPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O9/c1-52-36(48)32-13-5-9-25(41-32)19-45(20-26-10-6-14-33(42-26)37(49)53-2)23-29-17-31(47)18-30(40-29)24-46(21-27-11-7-15-34(43-27)38(50)54-3)22-28-12-8-16-35(44-28)39(51)55-4/h5-18H,19-24H2,1-4H3,(H,40,47).
What are the key properties of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 749.78 g/mol, XLogP of 3.51, 16 rotatable bonds, 1 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]-4-oxo-1H-pyridin-2-yl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).