3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate

C20H26N3O6P — CID 167094682

IUPAC3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate
SMILESCC(CN=C=O)c1ccc2ncc(CCCC(=O)NCCCOP(=O)(O)O)cc2c1
InChIInChI=1S/C20H26N3O6P/c1-15(12-21-14-24)17-6-7-19-18(11-17)10-16(13-23-19)4-2-5-20(25)22-8-3-9-29-30(26,27)28/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,22,25)(H2,26,27,28)
InChIKeyRXTWTFCKIMAVEH-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.61
Rot. Bonds12

About 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate

3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate (PubChem CID 167094682) has the molecular formula C20H26N3O6P and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate
PubChem CID167094682
Molecular FormulaC20H26N3O6P
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate
SMILESCC(CN=C=O)c1ccc2ncc(CCCC(=O)NCCCOP(=O)(O)O)cc2c1
InChIInChI=1S/C20H26N3O6P/c1-15(12-21-14-24)17-6-7-19-18(11-17)10-16(13-23-19)4-2-5-20(25)22-8-3-9-29-30(26,27)28/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,22,25)(H2,26,27,28)
InChIKeyRXTWTFCKIMAVEH-UHFFFAOYSA-N
XLogP2.61
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate with MolForge

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Related Compounds

dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
CID 134463947
3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate
CID 100976221
1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene
CID 161132903
N-(3-methoxypropyl)-2-quinolin-3-yloxyacetamide
CID 110488006
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
CID 122500442
N-(4-methoxybutyl)-4-pyridin-3-ylbutanamide
CID 110610244
2-[4-[7-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]quinolin-3-yl]butanoylamino]ethanesulfonic acid
CID 167094539
N-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766794
N-[3-(6,7-dimethoxyquinolin-4-yl)oxypropyl]-4-(4-fluorophenyl)butanamide
CID 142136956
2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
CID 87671485

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate?
The IUPAC name of 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate (CID 167094682) is 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate is CC(CN=C=O)c1ccc2ncc(CCCC(=O)NCCCOP(=O)(O)O)cc2c1.
What is the InChIKey of 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate?
The InChIKey is RXTWTFCKIMAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O6P/c1-15(12-21-14-24)17-6-7-19-18(11-17)10-16(13-23-19)4-2-5-20(25)22-8-3-9-29-30(26,27)28/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,22,25)(H2,26,27,28).
What are the key properties of 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate?
3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate has a molecular weight of 435.42 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(1-isocyanatopropan-2-yl)quinolin-3-yl]butanoylamino]propyl dihydrogen phosphate is sourced from PubChem (CID 167094682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).