methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate

C30H32N6O3 — CID 134274898

IUPACmethyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)CNCc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1
InChIInChI=1S/C30H32N6O3/c1-39-30(38)17-23-11-13-24(14-12-23)35-29(37)19-31-18-25-9-6-10-28(34-25)22-36(20-26-7-2-4-15-32-26)21-27-8-3-5-16-33-27/h2-16,31H,17-22H2,1H3,(H,35,37)
InChIKeyXHYRUZRWTVUXCW-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.52
Rot. Bonds13

About methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate

methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate (PubChem CID 134274898) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
PubChem CID134274898
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Namemethyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=O)CNCc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1
InChIInChI=1S/C30H32N6O3/c1-39-30(38)17-23-11-13-24(14-12-23)35-29(37)19-31-18-25-9-6-10-28(34-25)22-36(20-26-7-2-4-15-32-26)21-27-8-3-5-16-33-27/h2-16,31H,17-22H2,1H3,(H,35,37)
InChIKeyXHYRUZRWTVUXCW-UHFFFAOYSA-N
XLogP3.52
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
ethyl 2-[4-[[(Z)-2-amino-3-[bis(pyridin-2-ylmethyl)amino]prop-1-enyl]amino]phenyl]acetate
CID 134274909
N-(3-chloro-4-methylphenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 108999138
N-(3,4-difluorophenyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 47107070
methyl N-[4-(pyridin-2-ylmethylamino)phenyl]carbamate
CID 43730278
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
N-[4-(aminomethyl)phenyl]-2-(2-pyridin-2-ylethoxy)acetamide
CID 29006248
2-methoxy-N-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]acetamide
CID 47025423
N-(cyanomethyl)-2-(pyridin-2-ylmethylamino)acetamide
CID 28583464
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-methyl-N-[(2S,3S,5S)-2,3,5,6-tetrahydroxyhexyl]acetamide
CID 166650704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate (CID 134274898) is methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=O)CNCc2cccc(CN(Cc3ccccn3)Cc3ccccn3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate?
The InChIKey is XHYRUZRWTVUXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-39-30(38)17-23-11-13-24(14-12-23)35-29(37)19-31-18-25-9-6-10-28(34-25)22-36(20-26-7-2-4-15-32-26)21-27-8-3-5-16-33-27/h2-16,31H,17-22H2,1H3,(H,35,37).
What are the key properties of methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate?
methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate has a molecular weight of 524.63 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 134274898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).