methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

C46H45N7O9 — CID 155133119

IUPACmethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cc(OCc3ccccc3)cc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)n2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C46H45N7O9/c1-58-43(54)39-18-8-14-32(48-39)24-52(25-33-15-9-19-40(49-33)44(55)59-2)28-36-22-38(62-30-31-12-6-5-7-13-31)23-37(47-36)29-53(26-34-16-10-20-41(50-34)45(56)60-3)27-35-17-11-21-42(51-35)46(57)61-4/h5-23H,24-30H2,1-4H3
InChIKeyLNVXFGXQZQAXRE-UHFFFAOYSA-N
MW839.91 g/mol
LogP5.79
Rot. Bonds19

About methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 155133119) has the molecular formula C46H45N7O9 and a molecular weight of 839.91 g/mol. Its IUPAC name is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-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]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
PubChem CID155133119
Molecular FormulaC46H45N7O9
Molecular Weight839.91 g/mol
Exact Mass839.33
IUPAC Namemethyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(Cc2cc(OCc3ccccc3)cc(CN(Cc3cccc(C(=O)OC)n3)Cc3cccc(C(=O)OC)n3)n2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C46H45N7O9/c1-58-43(54)39-18-8-14-32(48-39)24-52(25-33-15-9-19-40(49-33)44(55)59-2)28-36-22-38(62-30-31-12-6-5-7-13-31)23-37(47-36)29-53(26-34-16-10-20-41(50-34)45(56)60-3)27-35-17-11-21-42(51-35)46(57)61-4/h5-23H,24-30H2,1-4H3
InChIKeyLNVXFGXQZQAXRE-UHFFFAOYSA-N
XLogP5.79
TPSA185.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.91
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-phenylmethoxy-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]-4-phenylmethoxy-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]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (CID 155133119) is methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-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]-4-phenylmethoxy-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]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(Cc2cc(OCc3ccccc3)cc(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]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is LNVXFGXQZQAXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N7O9/c1-58-43(54)39-18-8-14-32(48-39)24-52(25-33-15-9-19-40(49-33)44(55)59-2)28-36-22-38(62-30-31-12-6-5-7-13-31)23-37(47-36)29-53(26-34-16-10-20-41(50-34)45(56)60-3)27-35-17-11-21-42(51-35)46(57)61-4/h5-23H,24-30H2,1-4H3.
What are the key properties of methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 839.91 g/mol, XLogP of 5.79, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[6-[[bis[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]-4-phenylmethoxy-2-pyridinyl]methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 155133119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).