methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

C32H36N6O4 — CID 58567108

IUPACmethyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccc(N)cc2)Cc2cccc(C(=O)OC)n2)Cc2ccc(N)cc2)n1
InChIInChI=1S/C32H36N6O4/c1-41-31(39)29-7-3-5-27(35-29)21-37(19-23-9-13-25(33)14-10-23)17-18-38(20-24-11-15-26(34)16-12-24)22-28-6-4-8-30(36-28)32(40)42-2/h3-16H,17-22,33-34H2,1-2H3
InChIKeyDCNKTWPMQUHWNE-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.92
Rot. Bonds13

About methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 58567108) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID58567108
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Namemethyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCN(Cc2ccc(N)cc2)Cc2cccc(C(=O)OC)n2)Cc2ccc(N)cc2)n1
InChIInChI=1S/C32H36N6O4/c1-41-31(39)29-7-3-5-27(35-29)21-37(19-23-9-13-25(33)14-10-23)17-18-38(20-24-11-15-26(34)16-12-24)22-28-6-4-8-30(36-28)32(40)42-2/h3-16H,17-22,33-34H2,1-2H3
InChIKeyDCNKTWPMQUHWNE-UHFFFAOYSA-N
XLogP3.92
TPSA136.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate (CID 58567108) is methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCN(Cc2ccc(N)cc2)Cc2cccc(C(=O)OC)n2)Cc2ccc(N)cc2)n1.
What is the InChIKey of methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is DCNKTWPMQUHWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-41-31(39)29-7-3-5-27(35-29)21-37(19-23-9-13-25(33)14-10-23)17-18-38(20-24-11-15-26(34)16-12-24)22-28-6-4-8-30(36-28)32(40)42-2/h3-16H,17-22,33-34H2,1-2H3.
What are the key properties of methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(4-aminophenyl)methyl-[2-[(4-aminophenyl)methyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 58567108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).