1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione

C22H29N5O4 — CID 20929190

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione
SMILESCn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N5O4/c1-24-9-2-4-18(24)17-16-19-26(10-3-11-27(19)23-17)21(29)6-5-20(28)25-12-7-22(8-13-25)30-14-15-31-22/h2,4,9,16H,3,5-8,10-15H2,1H3
InChIKeyOFHIHBPZUHFNHB-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.77
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione (PubChem CID 20929190) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione
PubChem CID20929190
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione
SMILESCn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H29N5O4/c1-24-9-2-4-18(24)17-16-19-26(10-3-11-27(19)23-17)21(29)6-5-20(28)25-12-7-22(8-13-25)30-14-15-31-22/h2,4,9,16H,3,5-8,10-15H2,1H3
InChIKeyOFHIHBPZUHFNHB-UHFFFAOYSA-N
XLogP1.77
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione (CID 20929190) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione is Cn1cccc1-c1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione?
The InChIKey is OFHIHBPZUHFNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-24-9-2-4-18(24)17-16-19-26(10-3-11-27(19)23-17)21(29)6-5-20(28)25-12-7-22(8-13-25)30-14-15-31-22/h2,4,9,16H,3,5-8,10-15H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione has a molecular weight of 427.51 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butane-1,4-dione is sourced from PubChem (CID 20929190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).