ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane

C30H41N3O4 — CID 144657467

IUPACethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane
SMILESC1CC2CC3CC(C1)C3C2.CCOC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C20H25N3O4.C10H16/c1-2-27-18(24)12-22-17-9-4-3-8-16(17)19(25)23(20(22)26)15-10-13-6-5-7-14(11-15)21-13;1-2-7-4-9-6-8(3-1)10(9)5-7/h3-4,8-9,13-15,21H,2,5-7,10-12H2,1H3;7-10H,1-6H2
InChIKeyHQEFPWBRMZSOGE-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.40
Rot. Bonds4

About ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane

ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane (PubChem CID 144657467) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane.

Molecular Properties

Compound Nameethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane
PubChem CID144657467
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Nameethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane
SMILESC1CC2CC3CC(C1)C3C2.CCOC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21
InChIInChI=1S/C20H25N3O4.C10H16/c1-2-27-18(24)12-22-17-9-4-3-8-16(17)19(25)23(20(22)26)15-10-13-6-5-7-14(11-15)21-13;1-2-7-4-9-6-8(3-1)10(9)5-7/h3-4,8-9,13-15,21H,2,5-7,10-12H2,1H3;7-10H,1-6H2
InChIKeyHQEFPWBRMZSOGE-UHFFFAOYSA-N
XLogP4.40
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane?
The IUPAC name of ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane (CID 144657467) is ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane.
What is the SMILES notation for ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane?
The canonical SMILES for ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane is C1CC2CC3CC(C1)C3C2.CCOC(=O)Cn1c(=O)n(C2CC3CCCC(C2)N3)c(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane?
The InChIKey is HQEFPWBRMZSOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C10H16/c1-2-27-18(24)12-22-17-9-4-3-8-16(17)19(25)23(20(22)26)15-10-13-6-5-7-14(11-15)21-13;1-2-7-4-9-6-8(3-1)10(9)5-7/h3-4,8-9,13-15,21H,2,5-7,10-12H2,1H3;7-10H,1-6H2.
What are the key properties of ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane?
ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane has a molecular weight of 507.68 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(9-azabicyclo[3.3.1]nonan-3-yl)-2,4-dioxoquinazolin-1-yl]acetate;tricyclo[5.2.1.03,9]decane is sourced from PubChem (CID 144657467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).