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

C36H27N7O6 — CID 146553795

IUPAC6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(CN(Cc3ccc(-c4cccc(C(=O)O)n4)nc3)Cc3ccc(-c4cccc(C(=O)O)n4)nc3)nc2)n1
InChIInChI=1S/C36H27N7O6/c44-34(45)31-7-1-4-26(40-31)24-12-13-25(37-18-24)21-43(19-22-10-14-27(38-16-22)29-5-2-8-32(41-29)35(46)47)20-23-11-15-28(39-17-23)30-6-3-9-33(42-30)36(48)49/h1-18H,19-21H2,(H,44,45)(H,46,47)(H,48,49)
InChIKeyOAGIAHSZLLIKFT-UHFFFAOYSA-N
MW653.66 g/mol
LogP5.35
Rot. Bonds12

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

6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 146553795) has the molecular formula C36H27N7O6 and a molecular weight of 653.66 g/mol. Its IUPAC name is 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid
PubChem CID146553795
Molecular FormulaC36H27N7O6
Molecular Weight653.66 g/mol
Exact Mass653.20
IUPAC Name6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc(CN(Cc3ccc(-c4cccc(C(=O)O)n4)nc3)Cc3ccc(-c4cccc(C(=O)O)n4)nc3)nc2)n1
InChIInChI=1S/C36H27N7O6/c44-34(45)31-7-1-4-26(40-31)24-12-13-25(37-18-24)21-43(19-22-10-14-27(38-16-22)29-5-2-8-32(41-29)35(46)47)20-23-11-15-28(39-17-23)30-6-3-9-33(42-30)36(48)49/h1-18H,19-21H2,(H,44,45)(H,46,47)(H,48,49)
InChIKeyOAGIAHSZLLIKFT-UHFFFAOYSA-N
XLogP5.35
TPSA192.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid (CID 146553795) is 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc(CN(Cc3ccc(-c4cccc(C(=O)O)n4)nc3)Cc3ccc(-c4cccc(C(=O)O)n4)nc3)nc2)n1.
What is the InChIKey of 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid?
The InChIKey is OAGIAHSZLLIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N7O6/c44-34(45)31-7-1-4-26(40-31)24-12-13-25(37-18-24)21-43(19-22-10-14-27(38-16-22)29-5-2-8-32(41-29)35(46)47)20-23-11-15-28(39-17-23)30-6-3-9-33(42-30)36(48)49/h1-18H,19-21H2,(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid?
6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 653.66 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[bis[[6-(6-carboxy-2-pyridinyl)-3-pyridinyl]methyl]amino]methyl]-3-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 146553795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).