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

C18H23N3O3 — CID 135883944

IUPACmethyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCC[C@@H]1CCCN(Cc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H23N3O3/c1-3-12-5-4-8-21(10-12)11-16-19-15-9-13(18(23)24-2)6-7-14(15)17(22)20-16/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20,22)/t12-/m1/s1
InChIKeyRHIHSKBIPVUPIX-GFCCVEGCSA-N
MW329.40 g/mol
LogP2.33
Rot. Bonds4

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

methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135883944) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135883944
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCC[C@@H]1CCCN(Cc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)C1
InChIInChI=1S/C18H23N3O3/c1-3-12-5-4-8-21(10-12)11-16-19-15-9-13(18(23)24-2)6-7-14(15)17(22)20-16/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20,22)/t12-/m1/s1
InChIKeyRHIHSKBIPVUPIX-GFCCVEGCSA-N
XLogP2.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135883944) is methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is CC[C@@H]1CCCN(Cc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)C1.
What is the InChIKey of methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is RHIHSKBIPVUPIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-12-5-4-8-21(10-12)11-16-19-15-9-13(18(23)24-2)6-7-14(15)17(22)20-16/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,19,20,22)/t12-/m1/s1.
What are the key properties of methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135883944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).