(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

C22H28N4O — CID 126449511

IUPAC(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
SMILESC=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N3)c(C)n1
InChIInChI=1S/C22H28N4O/c1-3-11-26-16-19(17(2)24-26)15-25-12-9-22(10-13-25)14-20(21(27)23-22)18-7-5-4-6-8-18/h3-8,16,20H,1,9-15H2,2H3,(H,23,27)/t20-/m0/s1
InChIKeyGXMIEJXPVLGHTO-FQEVSTJZSA-N
MW364.49 g/mol
LogP3.02
Rot. Bonds5

About (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 126449511) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
PubChem CID126449511
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
SMILESC=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N3)c(C)n1
InChIInChI=1S/C22H28N4O/c1-3-11-26-16-19(17(2)24-26)15-25-12-9-22(10-13-25)14-20(21(27)23-22)18-7-5-4-6-8-18/h3-8,16,20H,1,9-15H2,2H3,(H,23,27)/t20-/m0/s1
InChIKeyGXMIEJXPVLGHTO-FQEVSTJZSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-8-[(2-methylsulfanylphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97190791
8-(naphthalen-1-ylmethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 72851262
(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 126435844
(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
(3S)-8-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97286307
(3R)-8-[[2-(furan-2-yl)phenyl]methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97199846
4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 46996756
(3S)-8-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 126447848
3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110220210
1-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3H-indol-2-one
CID 46986092
1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4-propan-2-ylpiperazine
CID 46994188

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one (CID 126449511) is (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one is C=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N3)c(C)n1.
What is the InChIKey of (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GXMIEJXPVLGHTO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-11-26-16-19(17(2)24-26)15-25-12-9-22(10-13-25)14-20(21(27)23-22)18-7-5-4-6-8-18/h3-8,16,20H,1,9-15H2,2H3,(H,23,27)/t20-/m0/s1.
What are the key properties of (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one?
(3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 364.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 126449511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).