2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide

C22H26N4O5 — CID 95794775

IUPAC2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
SMILESCCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2
InChIInChI=1S/C22H26N4O5/c1-2-25-12-10-22(9-7-20(25)29)13-16(15-5-3-4-6-17(15)31-22)23-19(28)14-26-11-8-18(27)24-21(26)30/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,23,28)(H,24,27,30)/t16-,22-/m1/s1
InChIKeyVGNDQAXOEYCFCQ-OPAMFIHVSA-N
MW426.47 g/mol
LogP0.95
Rot. Bonds4

About 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide

2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide (PubChem CID 95794775) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
PubChem CID95794775
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
SMILESCCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2
InChIInChI=1S/C22H26N4O5/c1-2-25-12-10-22(9-7-20(25)29)13-16(15-5-3-4-6-17(15)31-22)23-19(28)14-26-11-8-18(27)24-21(26)30/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,23,28)(H,24,27,30)/t16-,22-/m1/s1
InChIKeyVGNDQAXOEYCFCQ-OPAMFIHVSA-N
XLogP0.95
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylacetamide
CID 110213408
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-(tetrazol-1-yl)acetamide
CID 46961198
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)thiophene-2-carboxamide
CID 110212898
N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 51595179
2-(2-oxopyrrolidin-1-yl)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99626194
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 9264917
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 110212914
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 51642054
N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
2-(3-oxomorpholin-4-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 124889807
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
CID 51596542
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide (CID 95794775) is 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide is CCN1CC[C@]2(CCC1=O)C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1O2.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The InChIKey is VGNDQAXOEYCFCQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-2-25-12-10-22(9-7-20(25)29)13-16(15-5-3-4-6-17(15)31-22)23-19(28)14-26-11-8-18(27)24-21(26)30/h3-6,8,11,16H,2,7,9-10,12-14H2,1H3,(H,23,28)(H,24,27,30)/t16-,22-/m1/s1.
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)-N-[(2R,4R)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide is sourced from PubChem (CID 95794775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).