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

C34H47ClN4O4 — CID 21064294

IUPAC4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIInChI=1S/C34H46N4O4.ClH/c1-3-4-20-38-32(40)30(23-25-8-6-5-7-9-25)36-33(41)34(38)18-21-37(22-19-34)24-26-10-14-28(15-11-26)42-29-16-12-27(13-17-29)31(39)35-2;/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,35,39)(H,36,41);1H/t30-;/m0./s1
InChIKeyJMUHJCSDWYRZBY-CZCBIWLKSA-N
MW611.23 g/mol
LogP5.69
Rot. Bonds10

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

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 21064294) has the molecular formula C34H47ClN4O4 and a molecular weight of 611.23 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
PubChem CID21064294
Molecular FormulaC34H47ClN4O4
Molecular Weight611.23 g/mol
Exact Mass610.33
IUPAC Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
InChIInChI=1S/C34H46N4O4.ClH/c1-3-4-20-38-32(40)30(23-25-8-6-5-7-9-25)36-33(41)34(38)18-21-37(22-19-34)24-26-10-14-28(15-11-26)42-29-16-12-27(13-17-29)31(39)35-2;/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,35,39)(H,36,41);1H/t30-;/m0./s1
InChIKeyJMUHJCSDWYRZBY-CZCBIWLKSA-N
XLogP5.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.23
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 21064294) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The InChIKey is JMUHJCSDWYRZBY-CZCBIWLKSA-N. The full InChI is InChI=1S/C34H46N4O4.ClH/c1-3-4-20-38-32(40)30(23-25-8-6-5-7-9-25)36-33(41)34(38)18-21-37(22-19-34)24-26-10-14-28(15-11-26)42-29-16-12-27(13-17-29)31(39)35-2;/h10-17,25,30H,3-9,18-24H2,1-2H3,(H,35,39)(H,36,41);1H/t30-;/m0./s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 611.23 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 21064294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).