3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate

C20H25N2O7P — CID 167094687

IUPAC3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate
SMILESCC(CN=C=O)c1ccc2ncc(CCCC(=O)OCCCOP(=O)(O)O)cc2c1
InChIInChI=1S/C20H25N2O7P/c1-15(12-21-14-23)17-6-7-19-18(11-17)10-16(13-22-19)4-2-5-20(24)28-8-3-9-29-30(25,26)27/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H2,25,26,27)
InChIKeySFXHVXVOHVOGEU-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.04
Rot. Bonds12

About 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate

3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate (PubChem CID 167094687) has the molecular formula C20H25N2O7P and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate.

Molecular Properties

Compound Name3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate
PubChem CID167094687
Molecular FormulaC20H25N2O7P
Molecular Weight436.40 g/mol
Exact Mass436.14
IUPAC Name3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate
SMILESCC(CN=C=O)c1ccc2ncc(CCCC(=O)OCCCOP(=O)(O)O)cc2c1
InChIInChI=1S/C20H25N2O7P/c1-15(12-21-14-23)17-6-7-19-18(11-17)10-16(13-22-19)4-2-5-20(24)28-8-3-9-29-30(25,26)27/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H2,25,26,27)
InChIKeySFXHVXVOHVOGEU-UHFFFAOYSA-N
XLogP3.04
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate
CID 167094682
(2,5-dioxopyrrolidin-1-yl) 4-[3-[4-oxo-4-(phosphonooxymethoxy)butyl]quinolin-7-yl]butanoate
CID 167094529
4-phosphonooxybutyl tetradecanoate
CID 15175669
3-acetyloxypropyl 5-(6-amino-3-pyridinyl)pentanoate
CID 142208555
3-(bromomethyl)-6-propan-2-ylquinoline
CID 95733004
2-phosphonooxyethyl dodecanoate
CID 139925175
[(6R)-6,8-dihydroxy-7,7-dimethyl-5-oxooctyl] 4-phenylbutanoate
CID 58280602
3-(2-fluoroethoxy)-6-propan-2-ylquinoline
CID 153470285
benzyl 6-phosphonooxyhexanoate
CID 156534469
methyl 4-quinolin-6-ylbutanoate
CID 116997352
(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
CID 167094714
2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
CID 89019447

Frequently Asked Questions

What is the IUPAC name of 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate?
The IUPAC name of 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate (CID 167094687) is 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate.
What is the SMILES notation for 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate?
The canonical SMILES for 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate is CC(CN=C=O)c1ccc2ncc(CCCC(=O)OCCCOP(=O)(O)O)cc2c1.
What is the InChIKey of 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate?
The InChIKey is SFXHVXVOHVOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O7P/c1-15(12-21-14-23)17-6-7-19-18(11-17)10-16(13-22-19)4-2-5-20(24)28-8-3-9-29-30(25,26)27/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H2,25,26,27).
What are the key properties of 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate?
3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate has a molecular weight of 436.40 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonooxypropyl 4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoate is sourced from PubChem (CID 167094687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).