4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde

C87H100N16O14S — CID 161225381

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)OC1CCC(Nc2ccccc2)CC1.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(Cc6ccccc6)CC5)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(C2CCN(Cc3ccccc3)CC2)c1.OC1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C29H30N6O4.C16H19N3O.C13H11N3O4.C13H19NO3S.C12H17NO.C4H4N2O/c36-25-10-9-24(27(37)32-25)35-28(38)22-7-4-8-23(26(22)29(35)39)30-15-20-16-31-34(18-20)21-11-13-33(14-12-21)17-19-5-2-1-3-6-19;20-13-15-10-17-19(12-15)16-6-8-18(9-7-16)11-14-4-2-1-3-5-14;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-18(15,16)17-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;7-3-4-1-5-6-2-4/h1-8,16,18,21,24,30H,9-15,17H2,(H,32,36,37);1-5,10,12-13,16H,6-9,11H2;1-3,8H,4-5,14H2,(H,15,17,18);2-6,12-14H,7-10H2,1H3;1-5,11-14H,6-9H2;1-3H,(H,5,6)
InChIKeyUYAYMTGSAWMYGP-UHFFFAOYSA-N
MW1625.92 g/mol
LogP9.95
Rot. Bonds19

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde (PubChem CID 161225381) has the molecular formula C87H100N16O14S and a molecular weight of 1625.92 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
PubChem CID161225381
Molecular FormulaC87H100N16O14S
Molecular Weight1625.92 g/mol
Exact Mass1624.73
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)OC1CCC(Nc2ccccc2)CC1.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(Cc6ccccc6)CC5)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(C2CCN(Cc3ccccc3)CC2)c1.OC1CCC(Nc2ccccc2)CC1
InChIInChI=1S/C29H30N6O4.C16H19N3O.C13H11N3O4.C13H19NO3S.C12H17NO.C4H4N2O/c36-25-10-9-24(27(37)32-25)35-28(38)22-7-4-8-23(26(22)29(35)39)30-15-20-16-31-34(18-20)21-11-13-33(14-12-21)17-19-5-2-1-3-6-19;20-13-15-10-17-19(12-15)16-6-8-18(9-7-16)11-14-4-2-1-3-5-14;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-18(15,16)17-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;7-3-4-1-5-6-2-4/h1-8,16,18,21,24,30H,9-15,17H2,(H,32,36,37);1-5,10,12-13,16H,6-9,11H2;1-3,8H,4-5,14H2,(H,15,17,18);2-6,12-14H,7-10H2,1H3;1-5,11-14H,6-9H2;1-3H,(H,5,6)
InChIKeyUYAYMTGSAWMYGP-UHFFFAOYSA-N
XLogP9.95
TPSA397.75 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001625.92
LogP ≤ 59.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde (CID 161225381) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde is CS(=O)(=O)OC1CCC(Nc2ccccc2)CC1.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(Cc6ccccc6)CC5)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(C2CCN(Cc3ccccc3)CC2)c1.OC1CCC(Nc2ccccc2)CC1.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The InChIKey is UYAYMTGSAWMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4.C16H19N3O.C13H11N3O4.C13H19NO3S.C12H17NO.C4H4N2O/c36-25-10-9-24(27(37)32-25)35-28(38)22-7-4-8-23(26(22)29(35)39)30-15-20-16-31-34(18-20)21-11-13-33(14-12-21)17-19-5-2-1-3-6-19;20-13-15-10-17-19(12-15)16-6-8-18(9-7-16)11-14-4-2-1-3-5-14;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-18(15,16)17-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;7-3-4-1-5-6-2-4/h1-8,16,18,21,24,30H,9-15,17H2,(H,32,36,37);1-5,10,12-13,16H,6-9,11H2;1-3,8H,4-5,14H2,(H,15,17,18);2-6,12-14H,7-10H2,1H3;1-5,11-14H,6-9H2;1-3H,(H,5,6).
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde has a molecular weight of 1625.92 g/mol, XLogP of 9.95, 19 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-anilinocyclohexan-1-ol;(4-anilinocyclohexyl) methanesulfonate;1-(1-benzylpiperidin-4-yl)pyrazole-4-carbaldehyde;4-[[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 161225381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).