4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride

C33H51ClN4O3 — CID 23577513

IUPAC4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NC3CCCCC3)cc1)CC2.Cl
InChIInChI=1S/C33H50N4O3.ClH/c1-2-3-20-37-31(39)29(23-25-10-6-4-7-11-25)35-32(40)33(37)18-21-36(22-19-33)24-26-14-16-27(17-15-26)30(38)34-28-12-8-5-9-13-28;/h14-17,25,28-29H,2-13,18-24H2,1H3,(H,34,38)(H,35,40);1H/t29-;/m0./s1
InChIKeyZUDJXNIFWCFWPV-JMAPEOGHSA-N
MW587.25 g/mol
LogP5.60
Rot. Bonds9

About 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride

4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride (PubChem CID 23577513) has the molecular formula C33H51ClN4O3 and a molecular weight of 587.25 g/mol. Its IUPAC name is 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride
PubChem CID23577513
Molecular FormulaC33H51ClN4O3
Molecular Weight587.25 g/mol
Exact Mass586.36
IUPAC Name4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NC3CCCCC3)cc1)CC2.Cl
InChIInChI=1S/C33H50N4O3.ClH/c1-2-3-20-37-31(39)29(23-25-10-6-4-7-11-25)35-32(40)33(37)18-21-36(22-19-33)24-26-14-16-27(17-15-26)30(38)34-28-12-8-5-9-13-28;/h14-17,25,28-29H,2-13,18-24H2,1H3,(H,34,38)(H,35,40);1H/t29-;/m0./s1
InChIKeyZUDJXNIFWCFWPV-JMAPEOGHSA-N
XLogP5.60
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.25
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride?
The IUPAC name of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride (CID 23577513) is 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride?
The canonical SMILES for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NC3CCCCC3)cc1)CC2.Cl.
What is the InChIKey of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride?
The InChIKey is ZUDJXNIFWCFWPV-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H50N4O3.ClH/c1-2-3-20-37-31(39)29(23-25-10-6-4-7-11-25)35-32(40)33(37)18-21-36(22-19-33)24-26-14-16-27(17-15-26)30(38)34-28-12-8-5-9-13-28;/h14-17,25,28-29H,2-13,18-24H2,1H3,(H,34,38)(H,35,40);1H/t29-;/m0./s1.
What are the key properties of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride?
4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride has a molecular weight of 587.25 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-cyclohexylbenzamide;hydrochloride is sourced from PubChem (CID 23577513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).