2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one

C22H20N4O4 — CID 54581952

IUPAC2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one
SMILESO=C1NCC2(CCOCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIInChI=1S/C22H20N4O4/c27-21-14-10-16(25-19(14)22(11-24-21)4-7-28-8-5-22)15-3-6-23-20(26-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,24,27)
InChIKeyBEQQCXJEJOWVOU-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.66
Rot. Bonds2

About 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one

2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one (PubChem CID 54581952) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one
PubChem CID54581952
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one
SMILESO=C1NCC2(CCOCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIInChI=1S/C22H20N4O4/c27-21-14-10-16(25-19(14)22(11-24-21)4-7-28-8-5-22)15-3-6-23-20(26-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,24,27)
InChIKeyBEQQCXJEJOWVOU-UHFFFAOYSA-N
XLogP2.66
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one with MolForge

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Related Compounds

4-(4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl)benzamide
CID 4521392
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(2,6-dimethoxypyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-2-ylcarbonyl)pyrimidin-2-amine
CID 25218730
2'-[2-(1,3-Benzodioxol-5-Yl)pyrimidin-4-Yl]-5',6'-Dihydrospiro[piperidine-4,7'-Pyrrolo[3,2-C]pyridin]-4'(1'h)-One
CID 53326866
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-3-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11328682
2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218729
2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 156621361
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylcarbonyl)-2-piperazineacetamide
CID 16114868
2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626802
N-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10156251
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 10279632
3-Benzo[1,3]dioxol-5-yl-2-pyrimidin-2-yl-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11025421
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,9-tetrahydro-beta-carbolin-4-one
CID 11755313

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one (CID 54581952) is 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one is O=C1NCC2(CCOCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one?
The InChIKey is BEQQCXJEJOWVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21-14-10-16(25-19(14)22(11-24-21)4-7-28-8-5-22)15-3-6-23-20(26-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,25H,4-5,7-8,11-12H2,(H,24,27).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one?
2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one has a molecular weight of 404.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-oxane]-4-one is sourced from PubChem (CID 54581952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).