(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide

C24H33N3O5 — CID 40893129

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1
InChIInChI=1S/C24H33N3O5/c1-16(2)12-19(24(30)26-8-4-3-5-9-26)25-23(29)17-13-22(28)27(15-17)18-6-7-20-21(14-18)32-11-10-31-20/h6-7,14,16-17,19H,3-5,8-13,15H2,1-2H3,(H,25,29)/t17-,19-/m0/s1
InChIKeySCENHLLWBMSJEG-HKUYNNGSSA-N
MW443.54 g/mol
LogP2.35
Rot. Bonds6

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40893129) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID40893129
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1
InChIInChI=1S/C24H33N3O5/c1-16(2)12-19(24(30)26-8-4-3-5-9-26)25-23(29)17-13-22(28)27(15-17)18-6-7-20-21(14-18)32-11-10-31-20/h6-7,14,16-17,19H,3-5,8-13,15H2,1-2H3,(H,25,29)/t17-,19-/m0/s1
InChIKeySCENHLLWBMSJEG-HKUYNNGSSA-N
XLogP2.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 128940381
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119589879
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
1-[2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]piperidine-4-carboxamide
CID 4903928

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 40893129) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)N1CCCCC1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SCENHLLWBMSJEG-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-16(2)12-19(24(30)26-8-4-3-5-9-26)25-23(29)17-13-22(28)27(15-17)18-6-7-20-21(14-18)32-11-10-31-20/h6-7,14,16-17,19H,3-5,8-13,15H2,1-2H3,(H,25,29)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40893129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).