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

C24H28N6O3 — CID 54585794

IUPAC2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESCOCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1
InChIInChI=1S/C24H28N6O3/c1-32-10-3-11-33-20-5-4-16(13-27-20)22-26-9-6-18(30-22)19-12-17-21(29-19)24(15-28-23(17)31)7-2-8-25-14-24/h4-6,9,12-13,25,29H,2-3,7-8,10-11,14-15H2,1H3,(H,28,31)
InChIKeyWEUREPGHRFDCFG-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.31
Rot. Bonds7

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

2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (PubChem CID 54585794) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
PubChem CID54585794
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
SMILESCOCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1
InChIInChI=1S/C24H28N6O3/c1-32-10-3-11-33-20-5-4-16(13-27-20)22-26-9-6-18(30-22)19-12-17-21(29-19)24(15-28-23(17)31)7-2-8-25-14-24/h4-6,9,12-13,25,29H,2-3,7-8,10-11,14-15H2,1H3,(H,28,31)
InChIKeyWEUREPGHRFDCFG-UHFFFAOYSA-N
XLogP2.31
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The IUPAC name of 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one (CID 54585794) is 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one.
What is the SMILES notation for 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The canonical SMILES for 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1.
What is the InChIKey of 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
The InChIKey is WEUREPGHRFDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-10-3-11-33-20-5-4-16(13-27-20)22-26-9-6-18(30-22)19-12-17-21(29-19)24(15-28-23(17)31)7-2-8-25-14-24/h4-6,9,12-13,25,29H,2-3,7-8,10-11,14-15H2,1H3,(H,28,31).
What are the key properties of 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one?
2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one has a molecular weight of 448.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3-methoxypropoxy)-3-pyridinyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one is sourced from PubChem (CID 54585794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).