[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate

C19H19N3O5 — CID 23161553

IUPAC[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate
SMILESCc1cn2c(=O)c(OC(=O)O)cnc2c2cc(NC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C19H19N3O5/c1-10-9-22-15(20-8-14(16(22)23)27-18(25)26)13-7-11(5-6-12(10)13)21-17(24)19(2,3)4/h5-9H,1-4H3,(H,21,24)(H,25,26)
InChIKeyGXSIXTMVZSCOBC-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.20
Rot. Bonds2

About [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate

[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate (PubChem CID 23161553) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate
PubChem CID23161553
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate
SMILESCc1cn2c(=O)c(OC(=O)O)cnc2c2cc(NC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C19H19N3O5/c1-10-9-22-15(20-8-14(16(22)23)27-18(25)26)13-7-11(5-6-12(10)13)21-17(24)19(2,3)4/h5-9H,1-4H3,(H,21,24)(H,25,26)
InChIKeyGXSIXTMVZSCOBC-UHFFFAOYSA-N
XLogP3.20
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate (CID 23161553) is [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate is Cc1cn2c(=O)c(OC(=O)O)cnc2c2cc(NC(=O)C(C)(C)C)ccc12.
What is the InChIKey of [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate?
The InChIKey is GXSIXTMVZSCOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-10-9-22-15(20-8-14(16(22)23)27-18(25)26)13-7-11(5-6-12(10)13)21-17(24)19(2,3)4/h5-9H,1-4H3,(H,21,24)(H,25,26).
What are the key properties of [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate?
[10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate has a molecular weight of 369.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2,2-dimethylpropanoylamino)-7-methyl-4-oxopyrimido[2,1-a]isoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 23161553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).