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

C31H41ClN4O5 — CID 56657983

IUPAC4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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)N4C)cc2)cc1.Cl
InChIInChI=1S/C31H40N4O5.ClH/c1-32-28(37)23-10-14-25(15-11-23)40-24-12-8-21(9-13-24)20-35-18-16-31(17-19-35)30(39)33-26(29(38)34(31)2)27(36)22-6-4-3-5-7-22;/h8-15,22,26-27,36H,3-7,16-20H2,1-2H3,(H,32,37)(H,33,39);1H/t26-,27-;/m1./s1
InChIKeyPCKDARFNONKALR-CNZCJKERSA-N
MW585.15 g/mol
LogP3.49
Rot. Bonds7

About 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 56657983) has the molecular formula C31H41ClN4O5 and a molecular weight of 585.15 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
PubChem CID56657983
Molecular FormulaC31H41ClN4O5
Molecular Weight585.15 g/mol
Exact Mass584.28
IUPAC Name4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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)N4C)cc2)cc1.Cl
InChIInChI=1S/C31H40N4O5.ClH/c1-32-28(37)23-10-14-25(15-11-23)40-24-12-8-21(9-13-24)20-35-18-16-31(17-19-35)30(39)33-26(29(38)34(31)2)27(36)22-6-4-3-5-7-22;/h8-15,22,26-27,36H,3-7,16-20H2,1-2H3,(H,32,37)(H,33,39);1H/t26-,27-;/m1./s1
InChIKeyPCKDARFNONKALR-CNZCJKERSA-N
XLogP3.49
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.15
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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-methyl-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-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 56657983) is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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-methyl-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-methyl-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)N4C)cc2)cc1.Cl.
What is the InChIKey of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?
The InChIKey is PCKDARFNONKALR-CNZCJKERSA-N. The full InChI is InChI=1S/C31H40N4O5.ClH/c1-32-28(37)23-10-14-25(15-11-23)40-24-12-8-21(9-13-24)20-35-18-16-31(17-19-35)30(39)33-26(29(38)34(31)2)27(36)22-6-4-3-5-7-22;/h8-15,22,26-27,36H,3-7,16-20H2,1-2H3,(H,32,37)(H,33,39);1H/t26-,27-;/m1./s1.
What are the key properties of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-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-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 585.15 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-methyl-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 56657983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).