[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid

C12H22N2O7P2 — CID 19776429

IUPAC[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCc1cccnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H22N2O7P2/c1-14(8-3-5-11-4-2-7-13-10-11)9-6-12(15,22(16,17)18)23(19,20)21/h2,4,7,10,15H,3,5-6,8-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyCCDPZLSDSMXFPL-UHFFFAOYSA-N
MW368.26 g/mol
LogP0.34
Rot. Bonds9

About [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 19776429) has the molecular formula C12H22N2O7P2 and a molecular weight of 368.26 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID19776429
Molecular FormulaC12H22N2O7P2
Molecular Weight368.26 g/mol
Exact Mass368.09
IUPAC Name[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCc1cccnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H22N2O7P2/c1-14(8-3-5-11-4-2-7-13-10-11)9-6-12(15,22(16,17)18)23(19,20)21/h2,4,7,10,15H,3,5-6,8-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyCCDPZLSDSMXFPL-UHFFFAOYSA-N
XLogP0.34
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]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

N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 171910025
5-butyl-N-methyl-N-(4-pyridin-3-ylbutyl)non-4-en-1-amine
CID 23051542
N,N-diethyl-3-pyridin-3-ylpropan-1-amine
CID 121009449
sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
CID 45114147
4-[methyl(pyridin-3-ylmethyl)amino]butanehydrazide
CID 63571806
N-pentan-3-yl-(3-pyridin-3-ylpropyl)phosphonamidic acid
CID 152670747
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;[(cycloheptylamino)-phosphonomethyl]phosphonic acid;[(cyclohexylamino)-phosphonomethyl]phosphonic acid;(1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid;[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid;(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid
CID 160728827
3-bromo-N-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 61286516
N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 43563175
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
3-(4,4-dimethylhexyl)pyridine
CID 54117003

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid (CID 19776429) is [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid is CN(CCCc1cccnc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is CCDPZLSDSMXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O7P2/c1-14(8-3-5-11-4-2-7-13-10-11)9-6-12(15,22(16,17)18)23(19,20)21/h2,4,7,10,15H,3,5-6,8-9H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 368.26 g/mol, XLogP of 0.34, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[methyl(3-pyridin-3-ylpropyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 19776429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).