2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid

C30H43N3O4 — CID 144657442

IUPAC2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESCCC1CC(C)CC(N2C3CCCC2CC(n2c(=O)c4ccccc4n(CC(=O)O)c2=O)C3)CC(C)C1
InChIInChI=1S/C30H43N3O4/c1-4-21-12-19(2)14-24(15-20(3)13-21)32-22-8-7-9-23(32)17-25(16-22)33-29(36)26-10-5-6-11-27(26)31(30(33)37)18-28(34)35/h5-6,10-11,19-25H,4,7-9,12-18H2,1-3H3,(H,34,35)
InChIKeyYOVJVOCRDDHBSY-UHFFFAOYSA-N
MW509.69 g/mol
LogP5.05
Rot. Bonds5

About 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid

2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid (PubChem CID 144657442) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
PubChem CID144657442
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESCCC1CC(C)CC(N2C3CCCC2CC(n2c(=O)c4ccccc4n(CC(=O)O)c2=O)C3)CC(C)C1
InChIInChI=1S/C30H43N3O4/c1-4-21-12-19(2)14-24(15-20(3)13-21)32-22-8-7-9-23(32)17-25(16-22)33-29(36)26-10-5-6-11-27(26)31(30(33)37)18-28(34)35/h5-6,10-11,19-25H,4,7-9,12-18H2,1-3H3,(H,34,35)
InChIKeyYOVJVOCRDDHBSY-UHFFFAOYSA-N
XLogP5.05
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid is CCC1CC(C)CC(N2C3CCCC2CC(n2c(=O)c4ccccc4n(CC(=O)O)c2=O)C3)CC(C)C1.
What is the InChIKey of 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid?
The InChIKey is YOVJVOCRDDHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-4-21-12-19(2)14-24(15-20(3)13-21)32-22-8-7-9-23(32)17-25(16-22)33-29(36)26-10-5-6-11-27(26)31(30(33)37)18-28(34)35/h5-6,10-11,19-25H,4,7-9,12-18H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid?
2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid has a molecular weight of 509.69 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(5-ethyl-3,7-dimethylcyclooctyl)-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetic acid is sourced from PubChem (CID 144657442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).