methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate

C20H25N3O5 — CID 39354221

IUPACmethyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-28-17(24)10-11-21-18(25)14-8-6-13(7-9-14)12-23-19(26)15-4-2-3-5-16(15)22-20(23)27/h2-5,13-14H,6-12H2,1H3,(H,21,25)(H,22,27)
InChIKeyTZUWHUGSJLLCQC-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate

methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate (PubChem CID 39354221) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
PubChem CID39354221
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namemethyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-28-17(24)10-11-21-18(25)14-8-6-13(7-9-14)12-23-19(26)15-4-2-3-5-16(15)22-20(23)27/h2-5,13-14H,6-12H2,1H3,(H,21,25)(H,22,27)
InChIKeyTZUWHUGSJLLCQC-UHFFFAOYSA-N
XLogP1.18
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate (CID 39354221) is methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is TZUWHUGSJLLCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-28-17(24)10-11-21-18(25)14-8-6-13(7-9-14)12-23-19(26)15-4-2-3-5-16(15)22-20(23)27/h2-5,13-14H,6-12H2,1H3,(H,21,25)(H,22,27).
What are the key properties of methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate?
methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 387.44 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 39354221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).