2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H27N5O3 — CID 70760726

IUPAC2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc2ncc(C(=O)N3CCCC4(CCC(=O)N(CC5CC5)C4)C3)c(=O)n2[nH]1
InChIInChI=1S/C21H27N5O3/c1-14-9-17-22-10-16(20(29)26(17)23-14)19(28)24-8-2-6-21(12-24)7-5-18(27)25(13-21)11-15-3-4-15/h9-10,15,23H,2-8,11-13H2,1H3
InChIKeyDZKFJDKGIDZHSH-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.59
Rot. Bonds3

About 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70760726) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70760726
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc2ncc(C(=O)N3CCCC4(CCC(=O)N(CC5CC5)C4)C3)c(=O)n2[nH]1
InChIInChI=1S/C21H27N5O3/c1-14-9-17-22-10-16(20(29)26(17)23-14)19(28)24-8-2-6-21(12-24)7-5-18(27)25(13-21)11-15-3-4-15/h9-10,15,23H,2-8,11-13H2,1H3
InChIKeyDZKFJDKGIDZHSH-UHFFFAOYSA-N
XLogP1.59
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70760726) is 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cc2ncc(C(=O)N3CCCC4(CCC(=O)N(CC5CC5)C4)C3)c(=O)n2[nH]1.
What is the InChIKey of 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DZKFJDKGIDZHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-9-17-22-10-16(20(29)26(17)23-14)19(28)24-8-2-6-21(12-24)7-5-18(27)25(13-21)11-15-3-4-15/h9-10,15,23H,2-8,11-13H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 397.48 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-8-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70760726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).