[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate

C36H52N3O7P — CID 172712483

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)([O-])O)c(C[N+]23CCC(CC2)C(OC(=O)N2CCc4ccccc4C2C2CCCCC2)C3)c1
InChIInChI=1S/C36H52N3O7P/c1-36(2,3)37-22-31(40)28-13-14-32(46-47(42,43)44)29(21-28)23-39-19-16-26(17-20-39)33(24-39)45-35(41)38-18-15-25-9-7-8-12-30(25)34(38)27-10-5-4-6-11-27/h7-9,12-14,21,26-27,31,33-34,37,40H,4-6,10-11,15-20,22-24H2,1-3H3,(H-,42,43,44)
InChIKeyFKUUJGHFVKUPFY-UHFFFAOYSA-N
MW669.80 g/mol
LogP5.37
Rot. Bonds9

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate (PubChem CID 172712483) has the molecular formula C36H52N3O7P and a molecular weight of 669.80 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate
PubChem CID172712483
Molecular FormulaC36H52N3O7P
Molecular Weight669.80 g/mol
Exact Mass669.35
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)([O-])O)c(C[N+]23CCC(CC2)C(OC(=O)N2CCc4ccccc4C2C2CCCCC2)C3)c1
InChIInChI=1S/C36H52N3O7P/c1-36(2,3)37-22-31(40)28-13-14-32(46-47(42,43)44)29(21-28)23-39-19-16-26(17-20-39)33(24-39)45-35(41)38-18-15-25-9-7-8-12-30(25)34(38)27-10-5-4-6-11-27/h7-9,12-14,21,26-27,31,33-34,37,40H,4-6,10-11,15-20,22-24H2,1-3H3,(H-,42,43,44)
InChIKeyFKUUJGHFVKUPFY-UHFFFAOYSA-N
XLogP5.37
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate (CID 172712483) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate is CC(C)(C)NCC(O)c1ccc(OP(=O)([O-])O)c(C[N+]23CCC(CC2)C(OC(=O)N2CCc4ccccc4C2C2CCCCC2)C3)c1.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate?
The InChIKey is FKUUJGHFVKUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N3O7P/c1-36(2,3)37-22-31(40)28-13-14-32(46-47(42,43)44)29(21-28)23-39-19-16-26(17-20-39)33(24-39)45-35(41)38-18-15-25-9-7-8-12-30(25)34(38)27-10-5-4-6-11-27/h7-9,12-14,21,26-27,31,33-34,37,40H,4-6,10-11,15-20,22-24H2,1-3H3,(H-,42,43,44).
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate has a molecular weight of 669.80 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-(1-cyclohexyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 172712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).