[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate

C21H26N2O4 — CID 124735323

IUPAC[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)C2(C)C
InChIInChI=1S/C21H26N2O4/c1-12-15-10-13(21(15,2)3)11-17(12)27-18(24)8-9-23-16-7-5-4-6-14(16)19(25)22-20(23)26/h4-7,12-13,15,17H,8-11H2,1-3H3,(H,22,25,26)/t12-,13+,15+,17+/m0/s1
InChIKeyNNCQEBGPSQEZIY-TZDHZFECSA-N
MW370.45 g/mol
LogP2.69
Rot. Bonds4

About [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate

[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate (PubChem CID 124735323) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate
PubChem CID124735323
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate
SMILESC[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)C2(C)C
InChIInChI=1S/C21H26N2O4/c1-12-15-10-13(21(15,2)3)11-17(12)27-18(24)8-9-23-16-7-5-4-6-14(16)19(25)22-20(23)26/h4-7,12-13,15,17H,8-11H2,1-3H3,(H,22,25,26)/t12-,13+,15+,17+/m0/s1
InChIKeyNNCQEBGPSQEZIY-TZDHZFECSA-N
XLogP2.69
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The IUPAC name of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate (CID 124735323) is [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate.
What is the SMILES notation for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The canonical SMILES for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate is C[C@H]1[C@H]2C[C@H](C[C@H]1OC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)C2(C)C.
What is the InChIKey of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate?
The InChIKey is NNCQEBGPSQEZIY-TZDHZFECSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12-15-10-13(21(15,2)3)11-17(12)27-18(24)8-9-23-16-7-5-4-6-14(16)19(25)22-20(23)26/h4-7,12-13,15,17H,8-11H2,1-3H3,(H,22,25,26)/t12-,13+,15+,17+/m0/s1.
What are the key properties of [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate?
[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate has a molecular weight of 370.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 3-(2,4-dioxoquinazolin-1-yl)propanoate is sourced from PubChem (CID 124735323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).