2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H31N5O3 — CID 70747003

IUPAC2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1cc(=O)n3[nH]c(C)cc3n1)CC2
InChIInChI=1S/C21H31N5O3/c1-16-12-18-22-17(13-20(28)26(18)23-16)14-24-9-6-21(7-10-24)5-4-19(27)25(15-21)8-3-11-29-2/h12-13,23H,3-11,14-15H2,1-2H3
InChIKeyQPXYUQFWTYNVKQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.57
Rot. Bonds6

About 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70747003) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70747003
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1cc(=O)n3[nH]c(C)cc3n1)CC2
InChIInChI=1S/C21H31N5O3/c1-16-12-18-22-17(13-20(28)26(18)23-16)14-24-9-6-21(7-10-24)5-4-19(27)25(15-21)8-3-11-29-2/h12-13,23H,3-11,14-15H2,1-2H3
InChIKeyQPXYUQFWTYNVKQ-UHFFFAOYSA-N
XLogP1.57
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70747003) is 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(Cc1cc(=O)n3[nH]c(C)cc3n1)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is QPXYUQFWTYNVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-16-12-18-22-17(13-20(28)26(18)23-16)14-24-9-6-21(7-10-24)5-4-19(27)25(15-21)8-3-11-29-2/h12-13,23H,3-11,14-15H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 401.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70747003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).