methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

C25H29N3O5S — CID 42902907

IUPACmethyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC(C)C(=O)N3CC(C)CC(C)C3)nc2c1
InChIInChI=1S/C25H29N3O5S/c1-15-10-16(2)13-27(12-15)22(29)17(3)34-25-26-21-11-18(24(31)32-4)7-8-20(21)23(30)28(25)14-19-6-5-9-33-19/h5-9,11,15-17H,10,12-14H2,1-4H3
InChIKeyWPNZFCGIRFZXQA-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.81
Rot. Bonds6

About methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate

methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (PubChem CID 42902907) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
PubChem CID42902907
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Namemethyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC(C)C(=O)N3CC(C)CC(C)C3)nc2c1
InChIInChI=1S/C25H29N3O5S/c1-15-10-16(2)13-27(12-15)22(29)17(3)34-25-26-21-11-18(24(31)32-4)7-8-20(21)23(30)28(25)14-19-6-5-9-33-19/h5-9,11,15-17H,10,12-14H2,1-4H3
InChIKeyWPNZFCGIRFZXQA-UHFFFAOYSA-N
XLogP3.81
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(furan-2-ylmethyl)-2-(2-methylpropylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 7848917
methyl 3-(furan-2-ylmethyl)-2-[[(2S)-oxan-2-yl]methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7848874
methyl 2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 55322200
methyl 3-(furan-2-ylmethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 24521595
1-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525299
methyl 2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 7848890
methyl 2-(4-cyanobutylsulfanyl)-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 112785407
methyl 3-(furan-2-ylmethyl)-2-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 112771251
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 47004184
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78797532
7-chloro-2-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 98494413

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate (CID 42902907) is methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SC(C)C(=O)N3CC(C)CC(C)C3)nc2c1.
What is the InChIKey of methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
The InChIKey is WPNZFCGIRFZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-15-10-16(2)13-27(12-15)22(29)17(3)34-25-26-21-11-18(24(31)32-4)7-8-20(21)23(30)28(25)14-19-6-5-9-33-19/h5-9,11,15-17H,10,12-14H2,1-4H3.
What are the key properties of methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate?
methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 42902907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).