ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one

C36H68N10O4 — CID 157188147

IUPACethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one
SMILESCC.CN1CCN(CCC(=O)N2CCN(C(=O)CCN3CCN(CCC(=O)N4CCN(C(=O)CCN5CCN(C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H62N10O4.C2H6/c1-35-11-15-37(16-12-35)7-3-31(45)41-23-27-43(28-24-41)33(47)5-9-39-19-21-40(22-20-39)10-6-34(48)44-29-25-42(26-30-44)32(46)4-8-38-17-13-36(2)14-18-38;1-2/h3-30H2,1-2H3;1-2H3
InChIKeyAPJHKKDNIILBMZ-UHFFFAOYSA-N
MW705.01 g/mol
LogP-0.97
Rot. Bonds12

About ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one

ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 157188147) has the molecular formula C36H68N10O4 and a molecular weight of 705.01 g/mol. Its IUPAC name is ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one
PubChem CID157188147
Molecular FormulaC36H68N10O4
Molecular Weight705.01 g/mol
Exact Mass704.54
IUPAC Nameethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one
SMILESCC.CN1CCN(CCC(=O)N2CCN(C(=O)CCN3CCN(CCC(=O)N4CCN(C(=O)CCN5CCN(C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H62N10O4.C2H6/c1-35-11-15-37(16-12-35)7-3-31(45)41-23-27-43(28-24-41)33(47)5-9-39-19-21-40(22-20-39)10-6-34(48)44-29-25-42(26-30-44)32(46)4-8-38-17-13-36(2)14-18-38;1-2/h3-30H2,1-2H3;1-2H3
InChIKeyAPJHKKDNIILBMZ-UHFFFAOYSA-N
XLogP-0.97
TPSA100.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.01
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[3-[Methyl-[2-[methyl-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]amino]propanoyl]piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 22086286
3-(4-Methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one
CID 22086287
Methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
1,4-Dimethylpiperazine;1,4-dimethylpiperazine-2,3-dione;1,4-dimethylpiperazine-2,5-dione;1,4-dimethylpiperazine-2,6-dione;1,4-dimethylpiperazin-2-one;ethane;methane
CID 157133118
1-Ethyl-2,4-dimethylpiperazine;4-ethyl-1,2-dimethylpiperazine;1-ethyl-4-methylpiperazine;1-ethyl-4-methylpiperazine-2,3-dione;1-ethyl-4-methylpiperazine-2,6-dione;1-ethyl-4-methylpiperazin-2-one;4-ethyl-1-methylpiperazin-2-one;1-ethyl-2,3,4-trimethylpiperazine;1-ethyl-2,4,6-trimethylpiperazine;4-ethyl-1,2,6-trimethylpiperazine
CID 157371970
CID 157844819
CID 157844819
Ethane;1-ethyl-4-methylpiperazine-2,3-dione;1-ethyl-4-methylpiperazine-2,6-dione;4-ethyl-1-methylpiperazine-2,6-dione;1-ethyl-4-methylpiperazin-2-one;4-ethyl-1-methylpiperazin-2-one;methane
CID 158087941
CID 159169093
CID 159169093
1-(4-Butylpiperazin-1-yl)ethanone;1-(4-ethylpiperazin-1-yl)ethanone;1-(4-heptylpiperazin-1-yl)ethanone;1-(4-hexylpiperazin-1-yl)ethanone;1-(4-pentylpiperazin-1-yl)ethanone;1-(4-propylpiperazin-1-yl)ethanone
CID 160429296
1-[4-(Dimethylamino)piperidin-1-yl]-2-methylpropan-1-one;methane;2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;1-methyl-4-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 160472168
Methane;heptakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 160808307
CID 160964399
CID 160964399

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one (CID 157188147) is ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one is CC.CN1CCN(CCC(=O)N2CCN(C(=O)CCN3CCN(CCC(=O)N4CCN(C(=O)CCN5CCN(C)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is APJHKKDNIILBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N10O4.C2H6/c1-35-11-15-37(16-12-35)7-3-31(45)41-23-27-43(28-24-41)33(47)5-9-39-19-21-40(22-20-39)10-6-34(48)44-29-25-42(26-30-44)32(46)4-8-38-17-13-36(2)14-18-38;1-2/h3-30H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one?
ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 705.01 g/mol, XLogP of -0.97, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylpiperazin-1-yl)-1-[4-[3-[4-[3-[4-[3-(4-methylpiperazin-1-yl)propanoyl]piperazin-1-yl]-3-oxopropyl]piperazin-1-yl]propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 157188147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).