(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

C87H106N12O14 — CID 158806800

IUPAC(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCNCC3)noc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H36N4O4.C25H30N4O2.C4H4O4/c2*1-32(2)18-25-27(36-20-23-6-4-3-5-22(23)17-30)10-8-24-26(31-37-29(24)25)9-7-21-11-13-33(14-12-21)19-28-34-15-16-35-28;1-29(2)16-22-24(30-17-20-6-4-3-5-19(20)15-26)10-8-21-23(28-31-25(21)22)9-7-18-11-13-27-14-12-18;5-3(6)1-2-4(7)8/h2*3-6,8,10,21,28H,7,9,11-16,18-20H2,1-2H3;3-6,8,10,18,27H,7,9,11-14,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyHQDQPEWLLQOLTJ-FFWMQHKVSA-N
MW1543.87 g/mol
LogP12.70
Rot. Bonds30

About (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (PubChem CID 158806800) has the molecular formula C87H106N12O14 and a molecular weight of 1543.87 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
PubChem CID158806800
Molecular FormulaC87H106N12O14
Molecular Weight1543.87 g/mol
Exact Mass1542.80
IUPAC Name(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCNCC3)noc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H36N4O4.C25H30N4O2.C4H4O4/c2*1-32(2)18-25-27(36-20-23-6-4-3-5-22(23)17-30)10-8-24-26(31-37-29(24)25)9-7-21-11-13-33(14-12-21)19-28-34-15-16-35-28;1-29(2)16-22-24(30-17-20-6-4-3-5-19(20)15-26)10-8-21-23(28-31-25(21)22)9-7-18-11-13-27-14-12-18;5-3(6)1-2-4(7)8/h2*3-6,8,10,21,28H,7,9,11-16,18-20H2,1-2H3;3-6,8,10,18,27H,7,9,11-14,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+
InChIKeyHQDQPEWLLQOLTJ-FFWMQHKVSA-N
XLogP12.70
TPSA316.90 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.87
LogP ≤ 512.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile 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

but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 68922394
bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 68920265
bis((E)-but-2-enedioic acid);4-[[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methylamino]methyl]benzonitrile
CID 68920061
4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68921080
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68917988
but-2-enedioic acid;1-[3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-6-piperidin-1-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 68923528
bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 161190265
N-methylmethanamine;2-[[7-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68922754
bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 159762646
bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
CID 68920961
tert-butyl 4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920817
N,N-dimethyl-1-[3-(2-piperidin-4-ylethyl)-6-(pyridin-2-ylmethoxy)-1,2-benzoxazol-7-yl]methanamine
CID 58019007

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (CID 158806800) is (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCN(CC4OCCO4)CC3)noc12.CN(C)Cc1c(OCc2ccccc2C#N)ccc2c(CCC3CCNCC3)noc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The InChIKey is HQDQPEWLLQOLTJ-FFWMQHKVSA-N. The full InChI is InChI=1S/2C29H36N4O4.C25H30N4O2.C4H4O4/c2*1-32(2)18-25-27(36-20-23-6-4-3-5-22(23)17-30)10-8-24-26(31-37-29(24)25)9-7-21-11-13-33(14-12-21)19-28-34-15-16-35-28;1-29(2)16-22-24(30-17-20-6-4-3-5-19(20)15-26)10-8-21-23(28-31-25(21)22)9-7-18-11-13-27-14-12-18;5-3(6)1-2-4(7)8/h2*3-6,8,10,21,28H,7,9,11-16,18-20H2,1-2H3;3-6,8,10,18,27H,7,9,11-14,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile has a molecular weight of 1543.87 g/mol, XLogP of 12.70, 30 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 158806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).