(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one

C21H23N5O — CID 126435844

IUPAC(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NC2(CCN(Cc3cnn4cccnc34)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O/c27-20-18(16-5-2-1-3-6-16)13-21(24-20)7-11-25(12-8-21)15-17-14-23-26-10-4-9-22-19(17)26/h1-6,9-10,14,18H,7-8,11-13,15H2,(H,24,27)/t18-/m0/s1
InChIKeyCTBAUZMQMHUKTN-SFHVURJKSA-N
MW361.45 g/mol
LogP2.37
Rot. Bonds3

About (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one

(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 126435844) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
PubChem CID126435844
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NC2(CCN(Cc3cnn4cccnc34)CC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N5O/c27-20-18(16-5-2-1-3-6-16)13-21(24-20)7-11-25(12-8-21)15-17-14-23-26-10-4-9-22-19(17)26/h1-6,9-10,14,18H,7-8,11-13,15H2,(H,24,27)/t18-/m0/s1
InChIKeyCTBAUZMQMHUKTN-SFHVURJKSA-N
XLogP2.37
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(naphthalen-1-ylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72851262
(3R)-8-[(2-methylsulfanylphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97190791
(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 126449511
(3R)-8-[[2-(furan-2-yl)phenyl]methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97199846
(3R)-8-[(5-methylfuran-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 126441595
8-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72881025
3-pyridin-4-yl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;tris(2,2,2-trifluoroacetic acid)
CID 171686237
8-(2-phenylethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131651628
3-phenyl-8-(pyrazine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 134072386
(3S)-8-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469527
(3S)-8-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97286307
(3S)-8-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 126447848

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one (CID 126435844) is (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one is O=C1NC2(CCN(Cc3cnn4cccnc34)CC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CTBAUZMQMHUKTN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O/c27-20-18(16-5-2-1-3-6-16)13-21(24-20)7-11-25(12-8-21)15-17-14-23-26-10-4-9-22-19(17)26/h1-6,9-10,14,18H,7-8,11-13,15H2,(H,24,27)/t18-/m0/s1.
What are the key properties of (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one?
(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 361.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 126435844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).