4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate

C18H25N2O5P — CID 122500442

IUPAC4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCCCCNC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C18H25N2O5P/c1-14(2)25-26(22,23)24-10-6-5-9-19-18(21)12-17-11-15-7-3-4-8-16(15)13-20-17/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGWWPITBMYQXUKV-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.22
Rot. Bonds10

About 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate

4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate (PubChem CID 122500442) has the molecular formula C18H25N2O5P and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
PubChem CID122500442
Molecular FormulaC18H25N2O5P
Molecular Weight380.38 g/mol
Exact Mass380.15
IUPAC Name4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCCCCNC(=O)Cc1cc2ccccc2cn1
InChIInChI=1S/C18H25N2O5P/c1-14(2)25-26(22,23)24-10-6-5-9-19-18(21)12-17-11-15-7-3-4-8-16(15)13-20-17/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGWWPITBMYQXUKV-UHFFFAOYSA-N
XLogP3.22
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1-phenylnaphthalen-2-yl)acetyl]amino]butyl propan-2-yl hydrogen phosphate
CID 122435992
dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
CID 134463947
N-(3-methoxypropyl)-2-quinolin-3-yloxyacetamide
CID 110488006
4-[[2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetyl]amino]butyl propan-2-yl phosphate;methane
CID 159690152
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
2-(2-aminophenoxy)-N-(4-propan-2-yloxybutyl)acetamide
CID 106006099
6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate
CID 102255849
3-[[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]amino]propyl propan-2-yl phosphate
CID 154030021
6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
CID 66623056
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
CID 43214917
N-(4-methoxybutyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 110619673
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375

Frequently Asked Questions

What is the IUPAC name of 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate?
The IUPAC name of 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate (CID 122500442) is 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OCCCCNC(=O)Cc1cc2ccccc2cn1.
What is the InChIKey of 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate?
The InChIKey is GWWPITBMYQXUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O5P/c1-14(2)25-26(22,23)24-10-6-5-9-19-18(21)12-17-11-15-7-3-4-8-16(15)13-20-17/h3-4,7-8,11,13-14H,5-6,9-10,12H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate?
4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate has a molecular weight of 380.38 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-isoquinolin-3-ylacetyl)amino]butyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 122500442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).