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

C31H45N5O2 — CID 58715424

IUPAC(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C31H45N5O2/c1-4-5-18-35-29(37)28(21-25-12-8-6-9-13-25)32-30(38)31(35)16-19-34(20-17-31)22-27-23(2)33-36(24(27)3)26-14-10-7-11-15-26/h7,10-11,14-15,25,28H,4-6,8-9,12-13,16-22H2,1-3H3,(H,32,38)/t28-/m1/s1
InChIKeyPRFPQJVRHUSYPQ-MUUNZHRXSA-N
MW519.73 g/mol
LogP4.92
Rot. Bonds8

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

(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58715424) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58715424
Molecular FormulaC31H45N5O2
Molecular Weight519.73 g/mol
Exact Mass519.36
IUPAC Name(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2
InChIInChI=1S/C31H45N5O2/c1-4-5-18-35-29(37)28(21-25-12-8-6-9-13-25)32-30(38)31(35)16-19-34(20-17-31)22-27-23(2)33-36(24(27)3)26-14-10-7-11-15-26/h7,10-11,14-15,25,28H,4-6,8-9,12-13,16-22H2,1-3H3,(H,32,38)/t28-/m1/s1
InChIKeyPRFPQJVRHUSYPQ-MUUNZHRXSA-N
XLogP4.92
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-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-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (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) is (3R)-1-butyl-3-(cyclohexylmethyl)-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 (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2.
What is the InChIKey of (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is PRFPQJVRHUSYPQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-4-5-18-35-29(37)28(21-25-12-8-6-9-13-25)32-30(38)31(35)16-19-34(20-17-31)22-27-23(2)33-36(24(27)3)26-14-10-7-11-15-26/h7,10-11,14-15,25,28H,4-6,8-9,12-13,16-22H2,1-3H3,(H,32,38)/t28-/m1/s1.
What are the key properties of (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 519.73 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-(cyclohexylmethyl)-9-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58715424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).