7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

C23H27N3O3 — CID 110223386

IUPAC7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCC(C)c1nccn1CCC(=O)N1C2CCC1C1(CC(=O)c3ccccc3O1)C2
InChIInChI=1S/C23H27N3O3/c1-15(2)22-24-10-12-25(22)11-9-21(28)26-16-7-8-20(26)23(13-16)14-18(27)17-5-3-4-6-19(17)29-23/h3-6,10,12,15-16,20H,7-9,11,13-14H2,1-2H3
InChIKeyYUACNKKVROKUAE-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.56
Rot. Bonds4

About 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one

7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (PubChem CID 110223386) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Name7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
PubChem CID110223386
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one
SMILESCC(C)c1nccn1CCC(=O)N1C2CCC1C1(CC(=O)c3ccccc3O1)C2
InChIInChI=1S/C23H27N3O3/c1-15(2)22-24-10-12-25(22)11-9-21(28)26-16-7-8-20(26)23(13-16)14-18(27)17-5-3-4-6-19(17)29-23/h3-6,10,12,15-16,20H,7-9,11,13-14H2,1-2H3
InChIKeyYUACNKKVROKUAE-UHFFFAOYSA-N
XLogP3.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The IUPAC name of 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one (CID 110223386) is 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is CC(C)c1nccn1CCC(=O)N1C2CCC1C1(CC(=O)c3ccccc3O1)C2.
What is the InChIKey of 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
The InChIKey is YUACNKKVROKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-15(2)22-24-10-12-25(22)11-9-21(28)26-16-7-8-20(26)23(13-16)14-18(27)17-5-3-4-6-19(17)29-23/h3-6,10,12,15-16,20H,7-9,11,13-14H2,1-2H3.
What are the key properties of 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one?
7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one has a molecular weight of 393.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-chromene-2,2'-7-azabicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 110223386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).