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

C24H25N5O3 — CID 54583881

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCCCO5)n3)cc21
InChIInChI=1S/C24H25N5O3/c30-23-16-13-18(28-21(16)24(14-27-23)5-8-25-9-6-24)17-4-7-26-22(29-17)15-2-3-19-20(12-15)32-11-1-10-31-19/h2-4,7,12-13,25,28H,1,5-6,8-11,14H2,(H,27,30)
InChIKeyFQYJPJCURIYLNH-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.66
Rot. Bonds2

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

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54583881) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54583881
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCCCO5)n3)cc21
InChIInChI=1S/C24H25N5O3/c30-23-16-13-18(28-21(16)24(14-27-23)5-8-25-9-6-24)17-4-7-26-22(29-17)15-2-3-19-20(12-15)32-11-1-10-31-19/h2-4,7,12-13,25,28H,1,5-6,8-11,14H2,(H,27,30)
InChIKeyFQYJPJCURIYLNH-UHFFFAOYSA-N
XLogP2.66
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54583881) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCCCO5)n3)cc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is FQYJPJCURIYLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c30-23-16-13-18(28-21(16)24(14-27-23)5-8-25-9-6-24)17-4-7-26-22(29-17)15-2-3-19-20(12-15)32-11-1-10-31-19/h2-4,7,12-13,25,28H,1,5-6,8-11,14H2,(H,27,30).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 431.50 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54583881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).