(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C35H52N6O6S — CID 58635359

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C35H52N6O6S/c1-4-5-17-40-33(43)31(32(42)27-9-7-6-8-10-27)36-34(44)35(40)15-18-38(19-16-35)24-30-25(2)37-41(26(30)3)28-11-13-29(14-12-28)48(45,46)39-20-22-47-23-21-39/h11-14,27,31-32,42H,4-10,15-24H2,1-3H3,(H,36,44)/t31-,32-/m1/s1
InChIKeyHJDVPNQWVMKRNE-ROJLCIKYSA-N
MW684.90 g/mol
LogP2.91
Rot. Bonds10

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

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58635359) has the molecular formula C35H52N6O6S and a molecular weight of 684.90 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58635359
Molecular FormulaC35H52N6O6S
Molecular Weight684.90 g/mol
Exact Mass684.37
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c1C)CC2
InChIInChI=1S/C35H52N6O6S/c1-4-5-17-40-33(43)31(32(42)27-9-7-6-8-10-27)36-34(44)35(40)15-18-38(19-16-35)24-30-25(2)37-41(26(30)3)28-11-13-29(14-12-28)48(45,46)39-20-22-47-23-21-39/h11-14,27,31-32,42H,4-10,15-24H2,1-3H3,(H,36,44)/t31-,32-/m1/s1
InChIKeyHJDVPNQWVMKRNE-ROJLCIKYSA-N
XLogP2.91
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.90
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58635359) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)c1C)CC2.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is HJDVPNQWVMKRNE-ROJLCIKYSA-N. The full InChI is InChI=1S/C35H52N6O6S/c1-4-5-17-40-33(43)31(32(42)27-9-7-6-8-10-27)36-34(44)35(40)15-18-38(19-16-35)24-30-25(2)37-41(26(30)3)28-11-13-29(14-12-28)48(45,46)39-20-22-47-23-21-39/h11-14,27,31-32,42H,4-10,15-24H2,1-3H3,(H,36,44)/t31-,32-/m1/s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 684.90 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[3,5-dimethyl-1-(4-morpholin-4-ylsulfonylphenyl)pyrazol-4-yl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58635359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).