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

C27H25N5O2 — CID 53246829

IUPAC2-[2-(4-phenoxyphenyl)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(-c4ccc(Oc5ccccc5)cc4)n3)cc21
InChIInChI=1S/C27H25N5O2/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)18-6-8-20(9-7-18)34-19-4-2-1-3-5-19/h1-10,13,16,28,31H,11-12,14-15,17H2,(H,30,33)
InChIKeyYQVFKVMAEPBDMG-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.30
Rot. Bonds4

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

2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 53246829) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID53246829
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-[2-(4-phenoxyphenyl)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(-c4ccc(Oc5ccccc5)cc4)n3)cc21
InChIInChI=1S/C27H25N5O2/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)18-6-8-20(9-7-18)34-19-4-2-1-3-5-19/h1-10,13,16,28,31H,11-12,14-15,17H2,(H,30,33)
InChIKeyYQVFKVMAEPBDMG-UHFFFAOYSA-N
XLogP4.30
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 53246829) is 2-[2-(4-phenoxyphenyl)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-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(4-phenoxyphenyl)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(-c4ccc(Oc5ccccc5)cc4)n3)cc21.
What is the InChIKey of 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is YQVFKVMAEPBDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)18-6-8-20(9-7-18)34-19-4-2-1-3-5-19/h1-10,13,16,28,31H,11-12,14-15,17H2,(H,30,33).
What are the key properties of 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 451.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenoxyphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 53246829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).