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

C21H19Cl2N5O — CID 54580895

IUPAC2-[2-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)cc21
InChIInChI=1S/C21H19Cl2N5O/c22-13-7-12(8-14(23)9-13)19-25-4-1-16(28-19)17-10-15-18(27-17)21(11-26-20(15)29)2-5-24-6-3-21/h1,4,7-10,24,27H,2-3,5-6,11H2,(H,26,29)
InChIKeyYOQPANSJZKFLMM-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.81
Rot. Bonds2

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

2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54580895) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54580895
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name2-[2-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)cc21
InChIInChI=1S/C21H19Cl2N5O/c22-13-7-12(8-14(23)9-13)19-25-4-1-16(28-19)17-10-15-18(27-17)21(11-26-20(15)29)2-5-24-6-3-21/h1,4,7-10,24,27H,2-3,5-6,11H2,(H,26,29)
InChIKeyYOQPANSJZKFLMM-UHFFFAOYSA-N
XLogP3.81
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54580895) is 2-[2-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-(3,5-dichlorophenyl)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(-c4cc(Cl)cc(Cl)c4)n3)cc21.
What is the InChIKey of 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is YOQPANSJZKFLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c22-13-7-12(8-14(23)9-13)19-25-4-1-16(28-19)17-10-15-18(27-17)21(11-26-20(15)29)2-5-24-6-3-21/h1,4,7-10,24,27H,2-3,5-6,11H2,(H,26,29).
What are the key properties of 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 428.32 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54580895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).