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

C23H23N5O2 — CID 54583882

IUPAC2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(=O)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIInChI=1S/C23H23N5O2/c1-14(29)15-3-2-4-16(11-15)21-25-8-5-18(28-21)19-12-17-20(27-19)23(13-26-22(17)30)6-9-24-10-7-23/h2-5,8,11-12,24,27H,6-7,9-10,13H2,1H3,(H,26,30)
InChIKeyPNSAXRDZQXBQNB-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.71
Rot. Bonds3

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

2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54583882) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54583882
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(=O)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1
InChIInChI=1S/C23H23N5O2/c1-14(29)15-3-2-4-16(11-15)21-25-8-5-18(28-21)19-12-17-20(27-19)23(13-26-22(17)30)6-9-24-10-7-23/h2-5,8,11-12,24,27H,6-7,9-10,13H2,1H3,(H,26,30)
InChIKeyPNSAXRDZQXBQNB-UHFFFAOYSA-N
XLogP2.71
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetylphenyl)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-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54583882) is 2-[2-(3-acetylphenyl)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-acetylphenyl)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-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is CC(=O)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1.
What is the InChIKey of 2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is PNSAXRDZQXBQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14(29)15-3-2-4-16(11-15)21-25-8-5-18(28-21)19-12-17-20(27-19)23(13-26-22(17)30)6-9-24-10-7-23/h2-5,8,11-12,24,27H,6-7,9-10,13H2,1H3,(H,26,30).
What are the key properties of 2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 401.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54583882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).