methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C17H21N3O3 — CID 135976918

IUPACmethyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCCC(C)C3)nc2c1
InChIInChI=1S/C17H21N3O3/c1-11-4-3-7-20(9-11)10-15-18-14-8-12(17(22)23-2)5-6-13(14)16(21)19-15/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19,21)
InChIKeyIOQOSYXHJZITKE-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.94
Rot. Bonds3

About methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135976918) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135976918
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCCC(C)C3)nc2c1
InChIInChI=1S/C17H21N3O3/c1-11-4-3-7-20(9-11)10-15-18-14-8-12(17(22)23-2)5-6-13(14)16(21)19-15/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19,21)
InChIKeyIOQOSYXHJZITKE-UHFFFAOYSA-N
XLogP1.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135883944
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135873485
methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135938882
methyl 4-oxo-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3H-quinazoline-7-carboxylate
CID 135997925
methyl 4-oxo-2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135883423
methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135925812
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 2-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137298097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135976918) is methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN3CCCC(C)C3)nc2c1.
What is the InChIKey of methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is IOQOSYXHJZITKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-4-3-7-20(9-11)10-15-18-14-8-12(17(22)23-2)5-6-13(14)16(21)19-15/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,19,21).
What are the key properties of methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135976918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).