ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate

C17H22N3O3+ — CID 135612943

IUPACethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)12-7-9-20(10-8-12)11-15-18-14-6-4-3-5-13(14)16(21)19-15/h3-6,12H,2,7-11H2,1H3,(H,18,19,21)/p+1
InChIKeyNQAWOGJYPQZFRA-UHFFFAOYSA-O
MW316.38 g/mol
LogP0.28
Rot. Bonds4

About ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 135612943) has the molecular formula C17H22N3O3+ and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID135612943
Molecular FormulaC17H22N3O3+
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Nameethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)12-7-9-20(10-8-12)11-15-18-14-6-4-3-5-13(14)16(21)19-15/h3-6,12H,2,7-11H2,1H3,(H,18,19,21)/p+1
InChIKeyNQAWOGJYPQZFRA-UHFFFAOYSA-O
XLogP0.28
TPSA76.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-4-carboxylate
CID 135612942
ethyl (3S)-1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 135767708
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
ethyl 1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-3-carboxylate
CID 135952979
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135796998

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate (CID 135612943) is ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NQAWOGJYPQZFRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-17(22)12-7-9-20(10-8-12)11-15-18-14-6-4-3-5-13(14)16(21)19-15/h3-6,12H,2,7-11H2,1H3,(H,18,19,21)/p+1.
What are the key properties of ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 135612943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).