1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide

C22H31N3O6 — CID 4964831

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(C)CO
InChIInChI=1S/C22H31N3O6/c1-4-13(2)20(22(29)23-14(3)12-26)24-21(28)15-9-19(27)25(11-15)16-5-6-17-18(10-16)31-8-7-30-17/h5-6,10,13-15,20,26H,4,7-9,11-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyAADSAOBUSTWDKR-UHFFFAOYSA-N
MW433.51 g/mol
LogP0.84
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 4964831) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID4964831
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(C)CO
InChIInChI=1S/C22H31N3O6/c1-4-13(2)20(22(29)23-14(3)12-26)24-21(28)15-9-19(27)25(11-15)16-5-6-17-18(10-16)31-8-7-30-17/h5-6,10,13-15,20,26H,4,7-9,11-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyAADSAOBUSTWDKR-UHFFFAOYSA-N
XLogP0.84
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 92508290
3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 4837363
(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
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477452
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41076575
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7718778

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 4964831) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NC(C)CO.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AADSAOBUSTWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-4-13(2)20(22(29)23-14(3)12-26)24-21(28)15-9-19(27)25(11-15)16-5-6-17-18(10-16)31-8-7-30-17/h5-6,10,13-15,20,26H,4,7-9,11-12H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 4964831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).