8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H20N8O2 — CID 58173537

IUPAC8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNc1cc(N2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20N8O2/c23-17-10-18(29-7-5-22(6-8-29)20(31)27-21(32)28-22)26-19-15(12-25-30(17)19)14-9-13-3-1-2-4-16(13)24-11-14/h1-4,9-12H,5-8,23H2,(H2,27,28,31,32)
InChIKeyBAHXCNUSPJAVHX-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.71
Rot. Bonds2

About 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 58173537) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID58173537
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESNc1cc(N2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H20N8O2/c23-17-10-18(29-7-5-22(6-8-29)20(31)27-21(32)28-22)26-19-15(12-25-30(17)19)14-9-13-3-1-2-4-16(13)24-11-14/h1-4,9-12H,5-8,23H2,(H2,27,28,31,32)
InChIKeyBAHXCNUSPJAVHX-UHFFFAOYSA-N
XLogP1.71
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 58173537) is 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Nc1cc(N2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BAHXCNUSPJAVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c23-17-10-18(29-7-5-22(6-8-29)20(31)27-21(32)28-22)26-19-15(12-25-30(17)19)14-9-13-3-1-2-4-16(13)24-11-14/h1-4,9-12H,5-8,23H2,(H2,27,28,31,32).
What are the key properties of 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 428.46 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 58173537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).