8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H26N6O4 — CID 118215001

IUPAC8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc3c(c2)OCO3)n1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C29H26N6O4/c36-27(33-14-10-29(11-15-33)28(37)31-18-34(29)21-4-2-1-3-5-21)23-17-24(20-8-12-30-13-9-20)35(32-23)22-6-7-25-26(16-22)39-19-38-25/h1-9,12-13,16-17H,10-11,14-15,18-19H2,(H,31,37)
InChIKeyIYYZWBQOADVTKN-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.23
Rot. Bonds4

About 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 118215001) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID118215001
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc3c(c2)OCO3)n1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIInChI=1S/C29H26N6O4/c36-27(33-14-10-29(11-15-33)28(37)31-18-34(29)21-4-2-1-3-5-21)23-17-24(20-8-12-30-13-9-20)35(32-23)22-6-7-25-26(16-22)39-19-38-25/h1-9,12-13,16-17H,10-11,14-15,18-19H2,(H,31,37)
InChIKeyIYYZWBQOADVTKN-UHFFFAOYSA-N
XLogP3.23
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 118215001) is 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(c1cc(-c2ccncc2)n(-c2ccc3c(c2)OCO3)n1)N1CCC2(CC1)C(=O)NCN2c1ccccc1.
What is the InChIKey of 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is IYYZWBQOADVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c36-27(33-14-10-29(11-15-33)28(37)31-18-34(29)21-4-2-1-3-5-21)23-17-24(20-8-12-30-13-9-20)35(32-23)22-6-7-25-26(16-22)39-19-38-25/h1-9,12-13,16-17H,10-11,14-15,18-19H2,(H,31,37).
What are the key properties of 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 522.57 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 118215001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).