bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile

C31H46N6O8 — CID 86632471

IUPACbis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H38N6.2C4H4O4/c1-20-8-6-9-21(2)29(20)13-7-12-27-16-17-28(23(27)22(18-24)19-25)15-14-26-10-4-3-5-11-26;2*5-3(6)1-2-4(7)8/h20-21H,3-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,21+;;
InChIKeyXBFGUCZORHCDRA-FDZRMPRGSA-N
MW630.74 g/mol
LogP2.43
Rot. Bonds11

About bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile

bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632471) has the molecular formula C31H46N6O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632471
Molecular FormulaC31H46N6O8
Molecular Weight630.74 g/mol
Exact Mass630.34
IUPAC Namebis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H38N6.2C4H4O4/c1-20-8-6-9-21(2)29(20)13-7-12-27-16-17-28(23(27)22(18-24)19-25)15-14-26-10-4-3-5-11-26;2*5-3(6)1-2-4(7)8/h20-21H,3-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,21+;;
InChIKeyXBFGUCZORHCDRA-FDZRMPRGSA-N
XLogP2.43
TPSA209.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile (CID 86632471) is bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile is C[C@@H]1CCC[C@H](C)N1CCCN1CCN(CCN2CCCCC2)C1=C(C#N)C#N.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is XBFGUCZORHCDRA-FDZRMPRGSA-N. The full InChI is InChI=1S/C23H38N6.2C4H4O4/c1-20-8-6-9-21(2)29(20)13-7-12-27-16-17-28(23(27)22(18-24)19-25)15-14-26-10-4-3-5-11-26;2*5-3(6)1-2-4(7)8/h20-21H,3-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+/t20-,21+;;.
What are the key properties of bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile?
bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 630.74 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[1-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-(2-piperidin-1-ylethyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).