N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide

C27H33N3O5 — CID 59530874

IUPACN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESO=C(CCCN1Cc2ccccc2C1=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33N3O5/c31-25(8-5-13-30-17-20-6-1-2-7-21(20)27(30)33)28-22(18-29-11-3-4-12-29)26(32)19-9-10-23-24(16-19)35-15-14-34-23/h1-2,6-7,9-10,16,22,26,32H,3-5,8,11-15,17-18H2,(H,28,31)/t22-,26-/m1/s1
InChIKeyNENSNJQPQSQDQA-ATIYNZHBSA-N
MW479.58 g/mol
LogP2.51
Rot. Bonds9

About N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 59530874) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID59530874
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESO=C(CCCN1Cc2ccccc2C1=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33N3O5/c31-25(8-5-13-30-17-20-6-1-2-7-21(20)27(30)33)28-22(18-29-11-3-4-12-29)26(32)19-9-10-23-24(16-19)35-15-14-34-23/h1-2,6-7,9-10,16,22,26,32H,3-5,8,11-15,17-18H2,(H,28,31)/t22-,26-/m1/s1
InChIKeyNENSNJQPQSQDQA-ATIYNZHBSA-N
XLogP2.51
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide with MolForge

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Related Compounds

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
CID 59530829
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane
CID 158827345
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 59531185
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pentanamide
CID 118402901
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091
7-cyclopentyl-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-hydroxyoctanamide
CID 58335964
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide (CID 59530874) is N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide is O=C(CCCN1Cc2ccccc2C1=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is NENSNJQPQSQDQA-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25(8-5-13-30-17-20-6-1-2-7-21(20)27(30)33)28-22(18-29-11-3-4-12-29)26(32)19-9-10-23-24(16-19)35-15-14-34-23/h1-2,6-7,9-10,16,22,26,32H,3-5,8,11-15,17-18H2,(H,28,31)/t22-,26-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide?
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 479.58 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 59530874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).