4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

C33H45ClN4O6 — CID 23577327

IUPAC4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1.Cl
InChIInChI=1S/C33H44N4O6.ClH/c1-34-30(39)25-10-14-27(15-11-25)43-26-12-8-23(9-13-26)22-36-18-16-33(17-19-36)32(41)35-28(31(40)37(33)20-21-42-2)29(38)24-6-4-3-5-7-24;/h8-15,24,28-29,38H,3-7,16-22H2,1-2H3,(H,34,39)(H,35,41);1H/t28-,29-;/m1./s1
InChIKeyXRCZOELOVBGMTE-PQQSRXGVSA-N
MW629.20 g/mol
LogP3.51
Rot. Bonds10

About 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 23577327) has the molecular formula C33H45ClN4O6 and a molecular weight of 629.20 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
PubChem CID23577327
Molecular FormulaC33H45ClN4O6
Molecular Weight629.20 g/mol
Exact Mass628.30
IUPAC Name4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1.Cl
InChIInChI=1S/C33H44N4O6.ClH/c1-34-30(39)25-10-14-27(15-11-25)43-26-12-8-23(9-13-26)22-36-18-16-33(17-19-36)32(41)35-28(31(40)37(33)20-21-42-2)29(38)24-6-4-3-5-7-24;/h8-15,24,28-29,38H,3-7,16-22H2,1-2H3,(H,34,39)(H,35,41);1H/t28-,29-;/m1./s1
InChIKeyXRCZOELOVBGMTE-PQQSRXGVSA-N
XLogP3.51
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-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-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 23577327) is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-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-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CCOC)cc2)cc1.Cl.
What is the InChIKey of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The InChIKey is XRCZOELOVBGMTE-PQQSRXGVSA-N. The full InChI is InChI=1S/C33H44N4O6.ClH/c1-34-30(39)25-10-14-27(15-11-25)43-26-12-8-23(9-13-26)22-36-18-16-33(17-19-36)32(41)35-28(31(40)37(33)20-21-42-2)29(38)24-6-4-3-5-7-24;/h8-15,24,28-29,38H,3-7,16-22H2,1-2H3,(H,34,39)(H,35,41);1H/t28-,29-;/m1./s1.
What are the key properties of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 629.20 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-(2-methoxyethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 23577327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).