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

C42H46N6O6 — CID 58567103

IUPACmethyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C42H46N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3/h4-22H,23-31H2,1-3H3
InChIKeyNIPOMSXDQNECDN-UHFFFAOYSA-N
MW730.87 g/mol
LogP5.44
Rot. Bonds19

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

methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 58567103) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID58567103
Molecular FormulaC42H46N6O6
Molecular Weight730.87 g/mol
Exact Mass730.35
IUPAC Namemethyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C42H46N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3/h4-22H,23-31H2,1-3H3
InChIKeyNIPOMSXDQNECDN-UHFFFAOYSA-N
XLogP5.44
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 58567103) is methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)CCN(Cc2ccccc2)Cc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is NIPOMSXDQNECDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-52-40(49)37-20-10-17-34(43-37)29-46(23-25-47(27-32-13-6-4-7-14-32)30-35-18-11-21-38(44-35)41(50)53-2)24-26-48(28-33-15-8-5-9-16-33)31-36-19-12-22-39(45-36)42(51)54-3/h4-22H,23-31H2,1-3H3.
What are the key properties of methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 730.87 g/mol, XLogP of 5.44, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[bis[2-[benzyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).