6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C51H45N9O12 — CID 122214816

IUPAC6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(Cc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C51H45N9O12/c61-46(62)40-13-1-7-34(52-40)25-58(26-35-8-2-14-41(53-35)47(63)64)22-31-19-32(23-59(27-36-9-3-15-42(54-36)48(65)66)28-37-10-4-16-43(55-37)49(67)68)21-33(20-31)24-60(29-38-11-5-17-44(56-38)50(69)70)30-39-12-6-18-45(57-39)51(71)72/h1-21H,22-30H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyAJUAYHKAGJUQFM-UHFFFAOYSA-N
MW975.97 g/mol
LogP5.85
Rot. Bonds24

About 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 122214816) has the molecular formula C51H45N9O12 and a molecular weight of 975.97 g/mol. Its IUPAC name is 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID122214816
Molecular FormulaC51H45N9O12
Molecular Weight975.97 g/mol
Exact Mass975.32
IUPAC Name6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(Cc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C51H45N9O12/c61-46(62)40-13-1-7-34(52-40)25-58(26-35-8-2-14-41(53-35)47(63)64)22-31-19-32(23-59(27-36-9-3-15-42(54-36)48(65)66)28-37-10-4-16-43(55-37)49(67)68)21-33(20-31)24-60(29-38-11-5-17-44(56-38)50(69)70)30-39-12-6-18-45(57-39)51(71)72/h1-21H,22-30H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyAJUAYHKAGJUQFM-UHFFFAOYSA-N
XLogP5.85
TPSA310.86 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.97
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164992352
trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 102087870
6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101450118
6-[[[4-[2-(4-aminophenyl)ethoxy]-6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 155133120
6-[[2-(dimethylamino)ethyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 106904183
6-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 106904017
6-[6-[[butyl-[[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]pyridine-2-carboxylic acid
CID 101270404
6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 167078964
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
2-[(6-carbamoyl-2-pyridinyl)methyl-(carboxymethyl)amino]acetic acid
CID 102443187
6-(fluoromethyl)pyridine-2-carboxylic acid;iridium
CID 58621414
6-[[2-[[2-[[2-[2-[bis[(6-carboxy-2-pyridinyl)methyl]amino]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]acetyl]amino]ethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 122233055

Frequently Asked Questions

What is the IUPAC name of 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 122214816) is 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(Cc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is AJUAYHKAGJUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N9O12/c61-46(62)40-13-1-7-34(52-40)25-58(26-35-8-2-14-41(53-35)47(63)64)22-31-19-32(23-59(27-36-9-3-15-42(54-36)48(65)66)28-37-10-4-16-43(55-37)49(67)68)21-33(20-31)24-60(29-38-11-5-17-44(56-38)50(69)70)30-39-12-6-18-45(57-39)51(71)72/h1-21H,22-30H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 975.97 g/mol, XLogP of 5.85, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122214816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).