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

C24H27N5O — CID 53246828

IUPAC2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(C)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIInChI=1S/C24H27N5O/c1-15(2)16-4-3-5-17(12-16)22-26-9-6-19(29-22)20-13-18-21(28-20)24(14-27-23(18)30)7-10-25-11-8-24/h3-6,9,12-13,15,25,28H,7-8,10-11,14H2,1-2H3,(H,27,30)
InChIKeyHEJHXDYULVMEKQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.63
Rot. Bonds3

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

2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 53246828) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID53246828
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(C)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIInChI=1S/C24H27N5O/c1-15(2)16-4-3-5-17(12-16)22-26-9-6-19(29-22)20-13-18-21(28-20)24(14-27-23(18)30)7-10-25-11-8-24/h3-6,9,12-13,15,25,28H,7-8,10-11,14H2,1-2H3,(H,27,30)
InChIKeyHEJHXDYULVMEKQ-UHFFFAOYSA-N
XLogP3.63
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-propan-2-ylphenyl)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-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 53246828) is 2-[2-(3-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is CC(C)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1.
What is the InChIKey of 2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is HEJHXDYULVMEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-15(2)16-4-3-5-17(12-16)22-26-9-6-19(29-22)20-13-18-21(28-20)24(14-27-23(18)30)7-10-25-11-8-24/h3-6,9,12-13,15,25,28H,7-8,10-11,14H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 401.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-propan-2-ylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 53246828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).