ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate

C32H43N3O4 — CID 144657479

IUPACethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3C2CC3CC4CC(C2)C4(CC)C3)c(=O)c2ccccc21
InChIInChI=1S/C32H43N3O4/c1-3-32-18-20-12-21(32)14-22(32)15-25(13-20)34-23-8-7-9-24(34)17-26(16-23)35-30(37)27-10-5-6-11-28(27)33(31(35)38)19-29(36)39-4-2/h5-6,10-11,20-26H,3-4,7-9,12-19H2,1-2H3/t20?,21?,22?,23-,24?,25?,26?,32?/m1/s1
InChIKeyBNBNOTKMNNSVGA-ODOOMXCTSA-N
MW533.71 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate

ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate (PubChem CID 144657479) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate
PubChem CID144657479
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nameethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3C2CC3CC4CC(C2)C4(CC)C3)c(=O)c2ccccc21
InChIInChI=1S/C32H43N3O4/c1-3-32-18-20-12-21(32)14-22(32)15-25(13-20)34-23-8-7-9-24(34)17-26(16-23)35-30(37)27-10-5-6-11-28(27)33(31(35)38)19-29(36)39-4-2/h5-6,10-11,20-26H,3-4,7-9,12-19H2,1-2H3/t20?,21?,22?,23-,24?,25?,26?,32?/m1/s1
InChIKeyBNBNOTKMNNSVGA-ODOOMXCTSA-N
XLogP4.89
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate (CID 144657479) is ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate is CCOC(=O)Cn1c(=O)n(C2CC3CCC[C@H](C2)N3C2CC3CC4CC(C2)C4(CC)C3)c(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The InChIKey is BNBNOTKMNNSVGA-ODOOMXCTSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-3-32-18-20-12-21(32)14-22(32)15-25(13-20)34-23-8-7-9-24(34)17-26(16-23)35-30(37)27-10-5-6-11-28(27)33(31(35)38)19-29(36)39-4-2/h5-6,10-11,20-26H,3-4,7-9,12-19H2,1-2H3/t20?,21?,22?,23-,24?,25?,26?,32?/m1/s1.
What are the key properties of ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate?
ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate has a molecular weight of 533.71 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5R)-9-(9-ethyl-5-tricyclo[5.2.1.03,9]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate is sourced from PubChem (CID 144657479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).