[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate

C17H24N2O8P2 — CID 87314735

IUPAC[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3COP(=O)(O)OP(=O)(O)O)cc12
InChIInChI=1S/C17H24N2O8P2/c1-12-4-2-6-15-16(12)10-13(18-17(15)20)7-9-19-8-3-5-14(19)11-26-29(24,25)27-28(21,22)23/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,18,20)(H,24,25)(H2,21,22,23)/t14-/m1/s1
InChIKeyFKRFRWZRTYSILC-CQSZACIVSA-N
MW446.33 g/mol
LogP2.07
Rot. Bonds8

About [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate

[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 87314735) has the molecular formula C17H24N2O8P2 and a molecular weight of 446.33 g/mol. Its IUPAC name is [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate
PubChem CID87314735
Molecular FormulaC17H24N2O8P2
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Name[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3COP(=O)(O)OP(=O)(O)O)cc12
InChIInChI=1S/C17H24N2O8P2/c1-12-4-2-6-15-16(12)10-13(18-17(15)20)7-9-19-8-3-5-14(19)11-26-29(24,25)27-28(21,22)23/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,18,20)(H,24,25)(H2,21,22,23)/t14-/m1/s1
InChIKeyFKRFRWZRTYSILC-CQSZACIVSA-N
XLogP2.07
TPSA149.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate (CID 87314735) is [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate is Cc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3COP(=O)(O)OP(=O)(O)O)cc12.
What is the InChIKey of [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is FKRFRWZRTYSILC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O8P2/c1-12-4-2-6-15-16(12)10-13(18-17(15)20)7-9-19-8-3-5-14(19)11-26-29(24,25)27-28(21,22)23/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,18,20)(H,24,25)(H2,21,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate?
[(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 446.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(5-methyl-1-oxo-2H-isoquinolin-3-yl)ethyl]pyrrolidin-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 87314735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).