N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

C28H38N2O6 — CID 130369105

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@H](CNC[C@@H]2CC[C@H](C)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H38N2O6/c1-19-3-4-20(15-19)17-29-18-24(28(32)21-5-10-25-26(16-21)36-14-13-35-25)30-27(31)11-12-34-23-8-6-22(33-2)7-9-23/h5-10,16,19-20,24,28-29,32H,3-4,11-15,17-18H2,1-2H3,(H,30,31)/t19-,20+,24+,28+/m0/s1
InChIKeyZHSKQEQDNRKJOK-CCLQIUPMSA-N
MW498.62 g/mol
LogP3.48
Rot. Bonds12

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 130369105) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
PubChem CID130369105
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCOc1ccc(OCCC(=O)N[C@H](CNC[C@@H]2CC[C@H](C)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H38N2O6/c1-19-3-4-20(15-19)17-29-18-24(28(32)21-5-10-25-26(16-21)36-14-13-35-25)30-27(31)11-12-34-23-8-6-22(33-2)7-9-23/h5-10,16,19-20,24,28-29,32H,3-4,11-15,17-18H2,1-2H3,(H,30,31)/t19-,20+,24+,28+/m0/s1
InChIKeyZHSKQEQDNRKJOK-CCLQIUPMSA-N
XLogP3.48
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide with MolForge

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Related Compounds

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2,3-dimethylbutyl(methyl)amino]-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 130369132
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 162544695
N-[(2S,3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,6-dimethylpiperidin-1-yl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 158499436
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylpyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 158630462
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-imidazol-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 161290145
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-ethoxyphenoxy)propanamide
CID 46196108
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 71286417
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6R)-2,6-dimethylpiperidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 58369343
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 91331353
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 130369105) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is COc1ccc(OCCC(=O)N[C@H](CNC[C@@H]2CC[C@H](C)C2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The InChIKey is ZHSKQEQDNRKJOK-CCLQIUPMSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-19-3-4-20(15-19)17-29-18-24(28(32)21-5-10-25-26(16-21)36-14-13-35-25)30-27(31)11-12-34-23-8-6-22(33-2)7-9-23/h5-10,16,19-20,24,28-29,32H,3-4,11-15,17-18H2,1-2H3,(H,30,31)/t19-,20+,24+,28+/m0/s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 498.62 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[[(1R,3S)-3-methylcyclopentyl]methylamino]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 130369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).