(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

C48H73N5O4 — CID 158840904

IUPAC(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
SMILESCCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C30H41N3O4.C18H32N2/c1-2-37-28(34)19-31-27-13-6-5-12-26(27)29(35)33(30(31)36)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3;13-18H,1-12,19H2/t20-,21+,22-,23+,24?,25?;13-,14+,15?,16-,17+,18?
InChIKeyIYFPSOHASJSPKB-UOSXKFFHSA-N
MW784.14 g/mol
LogP8.33
Rot. Bonds6

About (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

(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 (PubChem CID 158840904) has the molecular formula C48H73N5O4 and a molecular weight of 784.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158840904
Molecular FormulaC48H73N5O4
Molecular Weight784.14 g/mol
Exact Mass783.57
IUPAC Name(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
SMILESCCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C30H41N3O4.C18H32N2/c1-2-37-28(34)19-31-27-13-6-5-12-26(27)29(35)33(30(31)36)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3;13-18H,1-12,19H2/t20-,21+,22-,23+,24?,25?;13-,14+,15?,16-,17+,18?
InChIKeyIYFPSOHASJSPKB-UOSXKFFHSA-N
XLogP8.33
TPSA102.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.14
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
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
2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
CID 144657442
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264723
ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)Cn1c(=O)n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c(=O)c2ccccc21.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of (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?
The InChIKey is IYFPSOHASJSPKB-UOSXKFFHSA-N. The full InChI is InChI=1S/C30H41N3O4.C18H32N2/c1-2-37-28(34)19-31-27-13-6-5-12-26(27)29(35)33(30(31)36)25-17-22-10-7-11-23(18-25)32(22)24-15-20-8-3-4-9-21(14-20)16-24;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18/h5-6,12-13,20-25H,2-4,7-11,14-19H2,1H3;13-18H,1-12,19H2/t20-,21+,22-,23+,24?,25?;13-,14+,15?,16-,17+,18?.
What are the key properties of (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?
(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 has a molecular weight of 784.14 g/mol, XLogP of 8.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).