1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C28H41N5O2 — CID 10120127

IUPAC1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C28H41N5O2/c1-6-7-15-32-26(34)25(18-20(2)3)29-27(35)28(32)13-16-31(17-14-28)19-24-21(4)30-33(22(24)5)23-11-9-8-10-12-23/h8-12,20,25H,6-7,13-19H2,1-5H3,(H,29,35)
InChIKeyAVBKZQWVDPDDKC-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.00
Rot. Bonds8

About 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 10120127) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID10120127
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C28H41N5O2/c1-6-7-15-32-26(34)25(18-20(2)3)29-27(35)28(32)13-16-31(17-14-28)19-24-21(4)30-33(22(24)5)23-11-9-8-10-12-23/h8-12,20,25H,6-7,13-19H2,1-5H3,(H,29,35)
InChIKeyAVBKZQWVDPDDKC-UHFFFAOYSA-N
XLogP4.00
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 163436644
(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58715424
(3S)-1-butyl-9-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172807857
4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 58715363
1-butyl-9-[(3,5-diethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172769910
4-[4-[[1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 21064497
4-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]-N-[3-(dimethylamino)propyl]benzenesulfonamide;trihydrochloride
CID 172692511
(3S)-9-benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 11560849
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzoic acid
CID 58715357
(3S)-1-butyl-9-[[3,5-dimethyl-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58935675
(3R)-1-butyl-9-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 58635358
1-butyl-9-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135912

Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 10120127) is 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2.
What is the InChIKey of 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is AVBKZQWVDPDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-6-7-15-32-26(34)25(18-20(2)3)29-27(35)28(32)13-16-31(17-14-28)19-24-21(4)30-33(22(24)5)23-11-9-8-10-12-23/h8-12,20,25H,6-7,13-19H2,1-5H3,(H,29,35).
What are the key properties of 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 479.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 10120127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).