2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid

C30H36N6O9 — CID 25125005

IUPAC2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCCO)nc(C2CC(c3cc(C(=O)O)cc(NCCO)n3)CC(c3cc(C(=O)O)cc(NCCO)n3)C2)c1
InChIInChI=1S/C30H36N6O9/c37-4-1-31-25-13-19(28(40)41)10-22(34-25)16-7-17(23-11-20(29(42)43)14-26(35-23)32-2-5-38)9-18(8-16)24-12-21(30(44)45)15-27(36-24)33-3-6-39/h10-18,37-39H,1-9H2,(H,31,34)(H,32,35)(H,33,36)(H,40,41)(H,42,43)(H,44,45)
InChIKeySAWNVSABRGHUKG-UHFFFAOYSA-N
MW624.65 g/mol
LogP2.01
Rot. Bonds15

About 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid

2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid (PubChem CID 25125005) has the molecular formula C30H36N6O9 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid
PubChem CID25125005
Molecular FormulaC30H36N6O9
Molecular Weight624.65 g/mol
Exact Mass624.25
IUPAC Name2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCCO)nc(C2CC(c3cc(C(=O)O)cc(NCCO)n3)CC(c3cc(C(=O)O)cc(NCCO)n3)C2)c1
InChIInChI=1S/C30H36N6O9/c37-4-1-31-25-13-19(28(40)41)10-22(34-25)16-7-17(23-11-20(29(42)43)14-26(35-23)32-2-5-38)9-18(8-16)24-12-21(30(44)45)15-27(36-24)33-3-6-39/h10-18,37-39H,1-9H2,(H,31,34)(H,32,35)(H,33,36)(H,40,41)(H,42,43)(H,44,45)
InChIKeySAWNVSABRGHUKG-UHFFFAOYSA-N
XLogP2.01
TPSA247.35 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 52.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[3,5-bis[4-carboxy-6-(pyridin-2-ylmethylamino)-2-pyridinyl]cyclohexyl]-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 25125007
3-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91761176
2-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 53408816
2-ethyl-6-(4-hydroxybutylamino)pyridine-4-carboxylic acid
CID 106842389
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
CID 91792554
2-[2-(cyclopropanecarbonylamino)ethylamino]-6-methylpyridine-4-carboxylic acid
CID 113481392
2-(3-cyclopentylpropylamino)-6-propylpyridine-4-carboxylic acid
CID 106003912
3,5-diamino-4-(2-hydroxyethylamino)benzoic acid
CID 57078185
2-cyclopropyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973817
2-chloro-6-[3-(dimethylamino)propylamino]pyridine-4-carboxylic acid
CID 43166600
2-[(3-amino-3-oxopropyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43553797
2-ethyl-6-[3-(2-hydroxyethoxy)propylamino]pyridine-4-carboxylic acid
CID 106305378

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid (CID 25125005) is 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid is O=C(O)c1cc(NCCO)nc(C2CC(c3cc(C(=O)O)cc(NCCO)n3)CC(c3cc(C(=O)O)cc(NCCO)n3)C2)c1.
What is the InChIKey of 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid?
The InChIKey is SAWNVSABRGHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O9/c37-4-1-31-25-13-19(28(40)41)10-22(34-25)16-7-17(23-11-20(29(42)43)14-26(35-23)32-2-5-38)9-18(8-16)24-12-21(30(44)45)15-27(36-24)33-3-6-39/h10-18,37-39H,1-9H2,(H,31,34)(H,32,35)(H,33,36)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid?
2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid has a molecular weight of 624.65 g/mol, XLogP of 2.01, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 25125005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).