ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate

C31H43N3O4 — CID 134444559

IUPACethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(C2C[C@H]3CCCCC2CN3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21
InChIInChI=1S/C31H43N3O4/c1-2-38-29(35)20-33-27-14-8-7-13-26(27)30(36)34(31(33)37)28-18-24-12-6-5-11-23(28)19-32(24)25-16-21-9-3-4-10-22(15-21)17-25/h7-8,13-14,21-25,28H,2-6,9-12,15-20H2,1H3/t21-,22+,23?,24-,25?,28?/m1/s1
InChIKeyMHFKXZQGCOSZLM-KUCQPKFSSA-N
MW521.70 g/mol
LogP4.89
Rot. Bonds5

About ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate

ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate (PubChem CID 134444559) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate
PubChem CID134444559
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Nameethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(C2C[C@H]3CCCCC2CN3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21
InChIInChI=1S/C31H43N3O4/c1-2-38-29(35)20-33-27-14-8-7-13-26(27)30(36)34(31(33)37)28-18-24-12-6-5-11-23(28)19-32(24)25-16-21-9-3-4-10-22(15-21)17-25/h7-8,13-14,21-25,28H,2-6,9-12,15-20H2,1H3/t21-,22+,23?,24-,25?,28?/m1/s1
InChIKeyMHFKXZQGCOSZLM-KUCQPKFSSA-N
XLogP4.89
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[3-[7-(3-bicyclo[3.3.1]nonanyl)-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 123735860
(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;ethyl 2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate
CID 158840904
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
3-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1H-quinazoline-2,4-dione;ethyl 2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate;ethyl 2-bromoacetate
CID 158433145
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
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708
2-[3-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 90268077
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
2-[3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]-N-propylacetamide
CID 123242688
3-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
CID 160534026
3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1-(2,5-dioxohexyl)quinazoline-2,4-dione
CID 160534028
2-[[2-[3-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]acetic acid
CID 90268074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate (CID 134444559) is ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate is CCOC(=O)Cn1c(=O)n(C2C[C@H]3CCCCC2CN3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate?
The InChIKey is MHFKXZQGCOSZLM-KUCQPKFSSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-2-38-29(35)20-33-27-14-8-7-13-26(27)30(36)34(31(33)37)28-18-24-12-6-5-11-23(28)19-32(24)25-16-21-9-3-4-10-22(15-21)17-25/h7-8,13-14,21-25,28H,2-6,9-12,15-20H2,1H3/t21-,22+,23?,24-,25?,28?/m1/s1.
What are the key properties of ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate?
ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate has a molecular weight of 521.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(6R)-7-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-7-azabicyclo[4.2.2]decan-9-yl]-2,4-dioxoquinazolin-1-yl]acetate is sourced from PubChem (CID 134444559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).