1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide

C30H31N5O2 — CID 140906383

IUPAC1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide
SMILESNC(=O)c1cnn2c1NC(c1ccc(Oc3ccccc3)cc1)CC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O2/c31-28(36)26-20-32-35-29(26)33-27(23-11-13-25(14-12-23)37-24-9-5-2-6-10-24)19-30(35)15-17-34(18-16-30)21-22-7-3-1-4-8-22/h1-14,20,27,33H,15-19,21H2,(H2,31,36)
InChIKeyCNIQGMDQCNHZIV-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.32
Rot. Bonds6

About 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide

1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide (PubChem CID 140906383) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide.

Molecular Properties

Compound Name1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide
PubChem CID140906383
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide
SMILESNC(=O)c1cnn2c1NC(c1ccc(Oc3ccccc3)cc1)CC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H31N5O2/c31-28(36)26-20-32-35-29(26)33-27(23-11-13-25(14-12-23)37-24-9-5-2-6-10-24)19-30(35)15-17-34(18-16-30)21-22-7-3-1-4-8-22/h1-14,20,27,33H,15-19,21H2,(H2,31,36)
InChIKeyCNIQGMDQCNHZIV-UHFFFAOYSA-N
XLogP5.32
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide?
The IUPAC name of 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide (CID 140906383) is 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide.
What is the SMILES notation for 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide?
The canonical SMILES for 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide is NC(=O)c1cnn2c1NC(c1ccc(Oc3ccccc3)cc1)CC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide?
The InChIKey is CNIQGMDQCNHZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c31-28(36)26-20-32-35-29(26)33-27(23-11-13-25(14-12-23)37-24-9-5-2-6-10-24)19-30(35)15-17-34(18-16-30)21-22-7-3-1-4-8-22/h1-14,20,27,33H,15-19,21H2,(H2,31,36).
What are the key properties of 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide?
1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5-(4-phenoxyphenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,4'-piperidine]-3-carboxamide is sourced from PubChem (CID 140906383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).