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

C31H41N5O3 — CID 3011736

IUPAC(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-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(-c3ccccc3)c1C)CC2
InChIInChI=1S/C31H41N5O3/c1-4-5-18-35-29(38)27(28(37)24-12-8-6-9-13-24)32-30(39)31(35)16-19-34(20-17-31)21-26-22(2)33-36(23(26)3)25-14-10-7-11-15-25/h7,10-11,14-15,24,27-28,37H,6,8-9,12-13,16-21H2,1-3H3,(H,32,39)/t27-,28-/m0/s1
InChIKeyZMVJLQOYSHQYOD-NSOVKSMOSA-N
MW531.70 g/mol
LogP3.12
Rot. Bonds6

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

(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 3011736) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID3011736
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-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(-c3ccccc3)c1C)CC2
InChIInChI=1S/C31H41N5O3/c1-4-5-18-35-29(38)27(28(37)24-12-8-6-9-13-24)32-30(39)31(35)16-19-34(20-17-31)21-26-22(2)33-36(23(26)3)25-14-10-7-11-15-25/h7,10-11,14-15,24,27-28,37H,6,8-9,12-13,16-21H2,1-3H3,(H,32,39)/t27-,28-/m0/s1
InChIKeyZMVJLQOYSHQYOD-NSOVKSMOSA-N
XLogP3.12
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.12
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 (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 3011736) is (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-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(-c3ccccc3)c1C)CC2.
What is the InChIKey of (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is ZMVJLQOYSHQYOD-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-4-5-18-35-29(38)27(28(37)24-12-8-6-9-13-24)32-30(39)31(35)16-19-34(20-17-31)21-26-22(2)33-36(23(26)3)25-14-10-7-11-15-25/h7,10-11,14-15,24,27-28,37H,6,8-9,12-13,16-21H2,1-3H3,(H,32,39)/t27-,28-/m0/s1.
What are the key properties of (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 531.70 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-but-2-ynyl-3-[(S)-cyclohexyl(hydroxy)methyl]-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 3011736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).