[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

C24H33N5O — CID 159036793

IUPAC[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
SMILESC=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C24H33N5O/c1-18(2)25-22-8-13-29(26-22)23(30)27-14-10-24(11-15-27)9-5-12-28(24)17-21-7-6-19(3)20(4)16-21/h6-8,13,16H,1,5,9-12,14-15,17H2,2-4H3,(H,25,26)
InChIKeyZQLUWTHBLARBHL-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.54
Rot. Bonds4

About [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 159036793) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
PubChem CID159036793
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
SMILESC=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C24H33N5O/c1-18(2)25-22-8-13-29(26-22)23(30)27-14-10-24(11-15-27)9-5-12-28(24)17-21-7-6-19(3)20(4)16-21/h6-8,13,16H,1,5,9-12,14-15,17H2,2-4H3,(H,25,26)
InChIKeyZQLUWTHBLARBHL-UHFFFAOYSA-N
XLogP4.54
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The IUPAC name of [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 159036793) is [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The InChIKey is ZQLUWTHBLARBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-18(2)25-22-8-13-29(26-22)23(30)27-14-10-24(11-15-27)9-5-12-28(24)17-21-7-6-19(3)20(4)16-21/h6-8,13,16H,1,5,9-12,14-15,17H2,2-4H3,(H,25,26).
What are the key properties of [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
[1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 159036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).