4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile

C33H42N4O4 — CID 69411611

IUPAC4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C#N)cc3)cc1)CC2
InChIInChI=1S/C33H42N4O4/c1-2-3-19-37-30(38)29(22-32(40)15-5-4-6-16-32)35-31(39)33(37)17-20-36(21-18-33)24-26-9-13-28(14-10-26)41-27-11-7-25(23-34)8-12-27/h7-14,29,40H,2-6,15-22,24H2,1H3,(H,35,39)/t29-/m1/s1
InChIKeyMOCBUOOHFMDFOT-GDLZYMKVSA-N
MW558.72 g/mol
LogP4.90
Rot. Bonds9

About 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile

4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile (PubChem CID 69411611) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile
PubChem CID69411611
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Name4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile
SMILESCCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C#N)cc3)cc1)CC2
InChIInChI=1S/C33H42N4O4/c1-2-3-19-37-30(38)29(22-32(40)15-5-4-6-16-32)35-31(39)33(37)17-20-36(21-18-33)24-26-9-13-28(14-10-26)41-27-11-7-25(23-34)8-12-27/h7-14,29,40H,2-6,15-22,24H2,1H3,(H,35,39)/t29-/m1/s1
InChIKeyMOCBUOOHFMDFOT-GDLZYMKVSA-N
XLogP4.90
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile (CID 69411611) is 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C#N)cc3)cc1)CC2.
What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile?
The InChIKey is MOCBUOOHFMDFOT-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-2-3-19-37-30(38)29(22-32(40)15-5-4-6-16-32)35-31(39)33(37)17-20-36(21-18-33)24-26-9-13-28(14-10-26)41-27-11-7-25(23-34)8-12-27/h7-14,29,40H,2-6,15-22,24H2,1H3,(H,35,39)/t29-/m1/s1.
What are the key properties of 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile?
4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile has a molecular weight of 558.72 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 69411611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).