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

C25H29N5O — CID 54587801

IUPAC2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1
InChIInChI=1S/C25H29N5O/c1-24(2,3)17-6-4-16(5-7-17)22-27-11-8-19(30-22)20-14-18-21(29-20)25(15-28-23(18)31)9-12-26-13-10-25/h4-8,11,14,26,29H,9-10,12-13,15H2,1-3H3,(H,28,31)
InChIKeyNNTBWLJXCUKFPB-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.80
Rot. Bonds2

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

2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 54587801) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID54587801
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESCC(C)(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1
InChIInChI=1S/C25H29N5O/c1-24(2,3)17-6-4-16(5-7-17)22-27-11-8-19(30-22)20-14-18-21(29-20)25(15-28-23(18)31)9-12-26-13-10-25/h4-8,11,14,26,29H,9-10,12-13,15H2,1-3H3,(H,28,31)
InChIKeyNNTBWLJXCUKFPB-UHFFFAOYSA-N
XLogP3.80
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)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-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 54587801) is 2-[2-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is CC(C)(C)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is NNTBWLJXCUKFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-24(2,3)17-6-4-16(5-7-17)22-27-11-8-19(30-22)20-14-18-21(29-20)25(15-28-23(18)31)9-12-26-13-10-25/h4-8,11,14,26,29H,9-10,12-13,15H2,1-3H3,(H,28,31).
What are the key properties of 2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 415.54 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 54587801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).