(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C27H45N5O2 — CID 142170481

IUPAC(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCC[C@@H]1NC(=O)C2(CCN(Cc3c(C)nn(C4CCCC4)c3C)CC2)N(CCCC)C1=O
InChIInChI=1S/C27H45N5O2/c1-5-7-13-24-25(33)31(16-8-6-2)27(26(34)28-24)14-17-30(18-15-27)19-23-20(3)29-32(21(23)4)22-11-9-10-12-22/h22,24H,5-19H2,1-4H3,(H,28,34)/t24-/m0/s1
InChIKeySQFXNYFVWNEXPI-DEOSSOPVSA-N
MW471.69 g/mol
LogP4.27
Rot. Bonds9

About (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 142170481) has the molecular formula C27H45N5O2 and a molecular weight of 471.69 g/mol. Its IUPAC name is (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID142170481
Molecular FormulaC27H45N5O2
Molecular Weight471.69 g/mol
Exact Mass471.36
IUPAC Name(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCC[C@@H]1NC(=O)C2(CCN(Cc3c(C)nn(C4CCCC4)c3C)CC2)N(CCCC)C1=O
InChIInChI=1S/C27H45N5O2/c1-5-7-13-24-25(33)31(16-8-6-2)27(26(34)28-24)14-17-30(18-15-27)19-23-20(3)29-32(21(23)4)22-11-9-10-12-22/h22,24H,5-19H2,1-4H3,(H,28,34)/t24-/m0/s1
InChIKeySQFXNYFVWNEXPI-DEOSSOPVSA-N
XLogP4.27
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Related Compounds

1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 22135802
(3S)-1-butyl-9-[(1-cyclohexyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(cyclohexylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172766006
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172711639
(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
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
CID 172789693
(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
(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-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 163436644
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 142170481) is (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCC[C@@H]1NC(=O)C2(CCN(Cc3c(C)nn(C4CCCC4)c3C)CC2)N(CCCC)C1=O.
What is the InChIKey of (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is SQFXNYFVWNEXPI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H45N5O2/c1-5-7-13-24-25(33)31(16-8-6-2)27(26(34)28-24)14-17-30(18-15-27)19-23-20(3)29-32(21(23)4)22-11-9-10-12-22/h22,24H,5-19H2,1-4H3,(H,28,34)/t24-/m0/s1.
What are the key properties of (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 471.69 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dibutyl-9-[(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 142170481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).