2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate

C29H33N5O6 — CID 11642444

IUPAC2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)[O-])cc4)cnc3cn2)cc1.C[N+](C)(C)CCO
InChIInChI=1S/C24H20N4O5.C5H14NO/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32;1-6(2,3)4-5-7/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyIICITGANEDFATQ-UHFFFAOYSA-M
MW547.61 g/mol
LogP0.83
Rot. Bonds9

About 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate

2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 11642444) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID11642444
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate
SMILESCOc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)[O-])cc4)cnc3cn2)cc1.C[N+](C)(C)CCO
InChIInChI=1S/C24H20N4O5.C5H14NO/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32;1-6(2,3)4-5-7/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyIICITGANEDFATQ-UHFFFAOYSA-M
XLogP0.83
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10127006
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 142804202
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7587587
2-hydroxy-N-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]acetamide
CID 25158966
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
CID 166385917
4-chloro-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 7802633
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 81320128
N-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190354

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate (CID 11642444) is 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate is COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)[O-])cc4)cnc3cn2)cc1.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is IICITGANEDFATQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N4O5.C5H14NO/c1-33-18-8-4-15(5-9-18)11-26-22(29)20-10-19-21(12-25-20)27-14-28(23(19)30)13-16-2-6-17(7-3-16)24(31)32;1-6(2,3)4-5-7/h2-10,12,14H,11,13H2,1H3,(H,26,29)(H,31,32);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate?
2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 547.61 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 11642444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).