[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid

C16H24N2O7P2 — CID 57022628

IUPAC[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
SMILESCC(CCCc1ccccn1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1
InChIInChI=1S/C16H24N2O7P2/c1-15(14-8-5-11-18-14,9-4-7-13-6-2-3-10-17-13)12-16(19,26(20,21)22)27(23,24)25/h2-3,5-6,8,10-11,18-19H,4,7,9,12H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyFDDHIBPSMVXHHL-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.08
Rot. Bonds9

About [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid

[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid (PubChem CID 57022628) has the molecular formula C16H24N2O7P2 and a molecular weight of 418.32 g/mol. Its IUPAC name is [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
PubChem CID57022628
Molecular FormulaC16H24N2O7P2
Molecular Weight418.32 g/mol
Exact Mass418.11
IUPAC Name[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
SMILESCC(CCCc1ccccn1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1
InChIInChI=1S/C16H24N2O7P2/c1-15(14-8-5-11-18-14,9-4-7-13-6-2-3-10-17-13)12-16(19,26(20,21)22)27(23,24)25/h2-3,5-6,8,10-11,18-19H,4,7,9,12H2,1H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyFDDHIBPSMVXHHL-UHFFFAOYSA-N
XLogP2.08
TPSA163.97 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic 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

[1-hydroxy-1-phosphono-3-(3-pyridin-2-ylpropylamino)propyl]phosphonic acid
CID 18542139
[1-hydroxy-3-[methyl(4-pyridin-2-ylbutyl)amino]-1-phosphonopropyl]phosphonic acid
CID 19776440
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393
2-(5,5-dimethylhexyl)pyridine
CID 151657269
2-(4,4-dimethylhexyl)pyridine
CID 57111041
(3S)-3-methyl-5-pyridin-2-ylpent-1-en-3-ol
CID 92532437
(3S)-3-phenyl-6-pyridin-2-ylhexan-3-ol
CID 125487866
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
tetrasodium;1,1-diphosphonato-2-pyridin-2-ylethanol
CID 172750109
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
(2R)-5-pyridin-2-ylpentan-2-ol
CID 149104953
2-methylpyridine;2-(12-pyridin-2-yldodecyl)pyridine
CID 158040240

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid (CID 57022628) is [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid is CC(CCCc1ccccn1)(CC(O)(P(=O)(O)O)P(=O)(O)O)c1ccc[nH]1.
What is the InChIKey of [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
The InChIKey is FDDHIBPSMVXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7P2/c1-15(14-8-5-11-18-14,9-4-7-13-6-2-3-10-17-13)12-16(19,26(20,21)22)27(23,24)25/h2-3,5-6,8,10-11,18-19H,4,7,9,12H2,1H3,(H2,20,21,22)(H2,23,24,25).
What are the key properties of [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid?
[1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid has a molecular weight of 418.32 g/mol, XLogP of 2.08, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-methyl-1-phosphono-6-pyridin-2-yl-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid is sourced from PubChem (CID 57022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).