N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride

C25H33ClN2O4 — CID 154915682

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride
SMILESC[C@@]1(NC(=O)c2ccccc2OCCc2ccccc2)CCOC2(CCNCC2)[C@H]1O.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-24(14-18-31-25(23(24)29)12-15-26-16-13-25)27-22(28)20-9-5-6-10-21(20)30-17-11-19-7-3-2-4-8-19;/h2-10,23,26,29H,11-18H2,1H3,(H,27,28);1H/t23-,24+;/m0./s1
InChIKeyGRXLYPWRUXHXFA-KZDWWKKTSA-N
MW461.00 g/mol
LogP3.12
Rot. Bonds6

About N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride (PubChem CID 154915682) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride
PubChem CID154915682
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride
SMILESC[C@@]1(NC(=O)c2ccccc2OCCc2ccccc2)CCOC2(CCNCC2)[C@H]1O.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-24(14-18-31-25(23(24)29)12-15-26-16-13-25)27-22(28)20-9-5-6-10-21(20)30-17-11-19-7-3-2-4-8-19;/h2-10,23,26,29H,11-18H2,1H3,(H,27,28);1H/t23-,24+;/m0./s1
InChIKeyGRXLYPWRUXHXFA-KZDWWKKTSA-N
XLogP3.12
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154918558
5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 135113034
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 135117034
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(methanesulfonamido)propanamide;hydrochloride
CID 154915504
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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride (CID 154915682) is N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride is C[C@@]1(NC(=O)c2ccccc2OCCc2ccccc2)CCOC2(CCNCC2)[C@H]1O.Cl.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride?
The InChIKey is GRXLYPWRUXHXFA-KZDWWKKTSA-N. The full InChI is InChI=1S/C25H32N2O4.ClH/c1-24(14-18-31-25(23(24)29)12-15-26-16-13-25)27-22(28)20-9-5-6-10-21(20)30-17-11-19-7-3-2-4-8-19;/h2-10,23,26,29H,11-18H2,1H3,(H,27,28);1H/t23-,24+;/m0./s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride?
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride has a molecular weight of 461.00 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride is sourced from PubChem (CID 154915682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).