(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C32H43N5O3 — CID 58715413

IUPAC(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC#CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2
InChIInChI=1S/C32H43N5O3/c1-5-6-18-36-30(39)28(29(38)25-10-8-7-9-11-25)33-31(40)32(36)16-19-35(20-17-32)21-27-23(3)34-37(24(27)4)26-14-12-22(2)13-15-26/h12-15,25,28-29,38H,7-11,16-21H2,1-4H3,(H,33,40)/t28-,29-/m1/s1
InChIKeyUIEIOANWJTZIMJ-FQLXRVMXSA-N
MW545.73 g/mol
LogP3.42
Rot. Bonds6

About (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715413) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715413
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Name(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC#CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2
InChIInChI=1S/C32H43N5O3/c1-5-6-18-36-30(39)28(29(38)25-10-8-7-9-11-25)33-31(40)32(36)16-19-35(20-17-32)21-27-23(3)34-37(24(27)4)26-14-12-22(2)13-15-26/h12-15,25,28-29,38H,7-11,16-21H2,1-4H3,(H,33,40)/t28-,29-/m1/s1
InChIKeyUIEIOANWJTZIMJ-FQLXRVMXSA-N
XLogP3.42
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58715413) is (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CC#CCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2.
What is the InChIKey of (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is UIEIOANWJTZIMJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-5-6-18-36-30(39)28(29(38)25-10-8-7-9-11-25)33-31(40)32(36)16-19-35(20-17-32)21-27-23(3)34-37(24(27)4)26-14-12-22(2)13-15-26/h12-15,25,28-29,38H,7-11,16-21H2,1-4H3,(H,33,40)/t28-,29-/m1/s1.
What are the key properties of (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 545.73 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-but-2-ynyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).