2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide

C24H32N6O2 — CID 158375949

IUPAC2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide
SMILESC=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1
InChIInChI=1S/C24H32N6O2/c1-17(2)26-21-7-12-30(27-21)23(32)28-13-9-24(10-14-28)8-4-11-29(24)16-19-5-6-20(22(25)31)18(3)15-19/h5-7,12,15H,1,4,8-11,13-14,16H2,2-3H3,(H2,25,31)(H,26,27)
InChIKeyPKLNEQWJXIHTHC-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.33
Rot. Bonds5

About 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide

2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide (PubChem CID 158375949) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide
PubChem CID158375949
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide
SMILESC=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1
InChIInChI=1S/C24H32N6O2/c1-17(2)26-21-7-12-30(27-21)23(32)28-13-9-24(10-14-28)8-4-11-29(24)16-19-5-6-20(22(25)31)18(3)15-19/h5-7,12,15H,1,4,8-11,13-14,16H2,2-3H3,(H2,25,31)(H,26,27)
InChIKeyPKLNEQWJXIHTHC-UHFFFAOYSA-N
XLogP3.33
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide?
The IUPAC name of 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide (CID 158375949) is 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide.
What is the SMILES notation for 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide?
The canonical SMILES for 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide is C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C(N)=O)c(C)c3)CC2)n1.
What is the InChIKey of 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide?
The InChIKey is PKLNEQWJXIHTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-17(2)26-21-7-12-30(27-21)23(32)28-13-9-24(10-14-28)8-4-11-29(24)16-19-5-6-20(22(25)31)18(3)15-19/h5-7,12,15H,1,4,8-11,13-14,16H2,2-3H3,(H2,25,31)(H,26,27).
What are the key properties of 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide?
2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide has a molecular weight of 436.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[8-[3-(prop-1-en-2-ylamino)pyrazole-1-carbonyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]benzamide is sourced from PubChem (CID 158375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).