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

C27H31N5O — CID 53246832

IUPAC2-[2-(4-cyclohexylphenyl)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(-c4ccc(C5CCCCC5)cc4)n3)cc21
InChIInChI=1S/C27H31N5O/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h6-10,13,16,18,28,31H,1-5,11-12,14-15,17H2,(H,30,33)
InChIKeyJEMOGDPRGIMJDD-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.55
Rot. Bonds3

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

2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 53246832) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID53246832
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name2-[2-(4-cyclohexylphenyl)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(-c4ccc(C5CCCCC5)cc4)n3)cc21
InChIInChI=1S/C27H31N5O/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h6-10,13,16,18,28,31H,1-5,11-12,14-15,17H2,(H,30,33)
InChIKeyJEMOGDPRGIMJDD-UHFFFAOYSA-N
XLogP4.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclohexylphenyl)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-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 53246832) is 2-[2-(4-cyclohexylphenyl)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-cyclohexylphenyl)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-cyclohexylphenyl)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(-c4ccc(C5CCCCC5)cc4)n3)cc21.
What is the InChIKey of 2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is JEMOGDPRGIMJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c33-26-21-16-23(31-24(21)27(17-30-26)11-14-28-15-12-27)22-10-13-29-25(32-22)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h6-10,13,16,18,28,31H,1-5,11-12,14-15,17H2,(H,30,33).
What are the key properties of 2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 441.58 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 53246832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).