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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135976918
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-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
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 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
methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135925785
methyl 2-(1-adamantylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
CID 135780451
methyl 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135814848

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).