1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile

C31H27N5O — CID 44515072

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(C#N)cc12
InChIInChI=1S/C31H27N5O/c1-22-6-5-15-33-28(22)21-35-16-13-31(14-17-35)27-18-23(19-32)20-34-29(27)36(30(31)37)26-11-9-25(10-12-26)24-7-3-2-4-8-24/h2-12,15,18,20H,13-14,16-17,21H2,1H3
InChIKeyNMTIXTFWBHHILM-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.54
Rot. Bonds4

About 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile

1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile (PubChem CID 44515072) has the molecular formula C31H27N5O and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile
PubChem CID44515072
Molecular FormulaC31H27N5O
Molecular Weight485.59 g/mol
Exact Mass485.22
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(C#N)cc12
InChIInChI=1S/C31H27N5O/c1-22-6-5-15-33-28(22)21-35-16-13-31(14-17-35)27-18-23(19-32)20-34-29(27)36(30(31)37)26-11-9-25(10-12-26)24-7-3-2-4-8-24/h2-12,15,18,20H,13-14,16-17,21H2,1H3
InChIKeyNMTIXTFWBHHILM-UHFFFAOYSA-N
XLogP5.54
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile (CID 44515072) is 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(C#N)cc12.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile?
The InChIKey is NMTIXTFWBHHILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O/c1-22-6-5-15-33-28(22)21-35-16-13-31(14-17-35)27-18-23(19-32)20-34-29(27)36(30(31)37)26-11-9-25(10-12-26)24-7-3-2-4-8-24/h2-12,15,18,20H,13-14,16-17,21H2,1H3.
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile?
1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-carbonitrile is sourced from PubChem (CID 44515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).