hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one

C61H100N10O15 — CID 167604195

IUPAChex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
SMILESCC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1.CC(=O)CC(=O)N1CCN(CC(C)=O)CC1.CCC#CCC.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC)CC1
InChIInChI=1S/C12H18N2O4.3C11H18N2O3.C10H18N2O2.C6H10/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16;1-9(14)7-11(16)13-5-3-12(4-6-13)8-10(2)15;2*1-3-10(15)12-4-6-13(7-5-12)11(16)8-9(2)14;1-3-9(13)11-5-7-12(8-6-11)10(14)4-2;1-3-5-6-4-2/h3-8H2,1-2H3;3*3-8H2,1-2H3;3-8H2,1-2H3;3-4H2,1-2H3
InChIKeyKDTDSMVLNNJNLU-UHFFFAOYSA-N
MW1213.53 g/mol
LogP1.69
Rot. Bonds16

About hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one

hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one (PubChem CID 167604195) has the molecular formula C61H100N10O15 and a molecular weight of 1213.53 g/mol. Its IUPAC name is hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Namehex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
PubChem CID167604195
Molecular FormulaC61H100N10O15
Molecular Weight1213.53 g/mol
Exact Mass1212.74
IUPAC Namehex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
SMILESCC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1.CC(=O)CC(=O)N1CCN(CC(C)=O)CC1.CCC#CCC.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC)CC1
InChIInChI=1S/C12H18N2O4.3C11H18N2O3.C10H18N2O2.C6H10/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16;1-9(14)7-11(16)13-5-3-12(4-6-13)8-10(2)15;2*1-3-10(15)12-4-6-13(7-5-12)11(16)8-9(2)14;1-3-9(13)11-5-7-12(8-6-11)10(14)4-2;1-3-5-6-4-2/h3-8H2,1-2H3;3*3-8H2,1-2H3;3-8H2,1-2H3;3-4H2,1-2H3
InChIKeyKDTDSMVLNNJNLU-UHFFFAOYSA-N
XLogP1.69
TPSA288.45 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.53
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

Methane;nonakis(1-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazin-1-yl]pentane-1,4-dione)
CID 158947743
N-butyl-N-methylbutan-1-amine;1,4-diethylpiperazine;ethoxyethane;N-ethyl-N-methylethanamine;1-(4-ethylpiperazin-1-yl)butane-1,3-dione;1-(4-ethylpiperazin-1-yl)propan-1-one;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]propan-1-one;pentane;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 165051317
1,4-Diethylpiperazine;1-(4-ethylpiperazin-1-yl)butane-1,3-dione;1-(4-ethylpiperazin-1-yl)propan-1-one;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]propan-1-one;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 165067948
1-(4-Ethylpiperazin-1-yl)butane-1,3-dione;1-(4-ethylpiperazin-1-yl)propan-1-one;hex-3-yne;methane;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]propan-1-one;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 167681148

Frequently Asked Questions

What is the IUPAC name of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one?
The IUPAC name of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one (CID 167604195) is hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one?
The canonical SMILES for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one is CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1.CC(=O)CC(=O)N1CCN(CC(C)=O)CC1.CCC#CCC.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC(C)=O)CC1.CCC(=O)N1CCN(C(=O)CC)CC1.
What is the InChIKey of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one?
The InChIKey is KDTDSMVLNNJNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.3C11H18N2O3.C10H18N2O2.C6H10/c1-9(15)7-11(17)13-3-5-14(6-4-13)12(18)8-10(2)16;1-9(14)7-11(16)13-5-3-12(4-6-13)8-10(2)15;2*1-3-10(15)12-4-6-13(7-5-12)11(16)8-9(2)14;1-3-9(13)11-5-7-12(8-6-11)10(14)4-2;1-3-5-6-4-2/h3-8H2,1-2H3;3*3-8H2,1-2H3;3-8H2,1-2H3;3-4H2,1-2H3.
What are the key properties of hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one?
hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one has a molecular weight of 1213.53 g/mol, XLogP of 1.69, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-[4-(2-oxopropyl)piperazin-1-yl]butane-1,3-dione;bis(1-(4-propanoylpiperazin-1-yl)butane-1,3-dione);1-(4-propanoylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 167604195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).