1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane

C49H71ClN6O10 — CID 161095280

IUPAC1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane
SMILESC.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)Cl.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.c1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C24H33N3O5.C12H18ClNO3.C12H16N2O2.CH4/c1-4-24(2,3)21(28)23(30)27-9-5-6-18(27)22(29)26-12-10-25(11-13-26)15-17-7-8-19-20(14-17)32-16-31-19;1-4-12(2,3)9(15)11(17)14-7-5-6-8(14)10(13)16;1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3;8H,4-7H2,1-3H3;1-2,7,13H,3-6,8-9H2;1H4/t18-;8-;;/m00../s1
InChIKeyUHSFBQACBFNICP-BESDMDIASA-N
MW939.59 g/mol
LogP5.26
Rot. Bonds12

About 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane

1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane (PubChem CID 161095280) has the molecular formula C49H71ClN6O10 and a molecular weight of 939.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane
PubChem CID161095280
Molecular FormulaC49H71ClN6O10
Molecular Weight939.59 g/mol
Exact Mass938.49
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane
SMILESC.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)Cl.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.c1cc2c(cc1CN1CCNCC1)OCO2
InChIInChI=1S/C24H33N3O5.C12H18ClNO3.C12H16N2O2.CH4/c1-4-24(2,3)21(28)23(30)27-9-5-6-18(27)22(29)26-12-10-25(11-13-26)15-17-7-8-19-20(14-17)32-16-31-19;1-4-12(2,3)9(15)11(17)14-7-5-6-8(14)10(13)16;1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3;8H,4-7H2,1-3H3;1-2,7,13H,3-6,8-9H2;1H4/t18-;8-;;/m00../s1
InChIKeyUHSFBQACBFNICP-BESDMDIASA-N
XLogP5.26
TPSA167.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane with MolForge

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Related Compounds

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
CID 108523594
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopropyl]-piperidin-1-ylmethanone
CID 109132229
[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]-cyclopropylmethanone
CID 42745633
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 30639729
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
2,2,2-trifluoro-1-[2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110398752
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane (CID 161095280) is 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane is C.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)Cl.CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.c1cc2c(cc1CN1CCNCC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane?
The InChIKey is UHSFBQACBFNICP-BESDMDIASA-N. The full InChI is InChI=1S/C24H33N3O5.C12H18ClNO3.C12H16N2O2.CH4/c1-4-24(2,3)21(28)23(30)27-9-5-6-18(27)22(29)26-12-10-25(11-13-26)15-17-7-8-19-20(14-17)32-16-31-19;1-4-12(2,3)9(15)11(17)14-7-5-6-8(14)10(13)16;1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14;/h7-8,14,18H,4-6,9-13,15-16H2,1-3H3;8H,4-7H2,1-3H3;1-2,7,13H,3-6,8-9H2;1H4/t18-;8-;;/m00../s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane?
1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane has a molecular weight of 939.59 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)piperazine;1-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione;(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbonyl chloride;methane is sourced from PubChem (CID 161095280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).