4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride

C74H87ClN12O12 — CID 159594534

IUPAC4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride
SMILESCl.NC=C(/C=N/C1CCNCC1)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C1(C#CC2CC2)CCC1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(C#CC7CC7)CCC6)CC5)c4)c3C2=O)C(=O)N1.OCC1(C#CC2CC2)CCC1
InChIInChI=1S/C32H34N6O5.C22H26N6O4.C10H12O2.C10H14O.ClH/c39-26-8-7-25(28(40)35-26)38-29(41)23-3-1-4-24(27(23)30(38)42)33-17-21-18-34-37(19-21)22-10-15-36(16-11-22)31(43)32(12-2-13-32)14-9-20-5-6-20;23-10-13(11-25-14-6-8-24-9-7-14)12-26-16-3-1-2-15-19(16)22(32)28(21(15)31)17-4-5-18(29)27-20(17)30;11-9(12)10(5-1-6-10)7-4-8-2-3-8;11-8-10(5-1-6-10)7-4-9-2-3-9;/h1,3-4,18-20,22,25,33H,2,5-8,10-13,15-17H2,(H,35,39,40);1-3,10-11,14,17,24,26H,4-9,12,23H2,(H,27,29,30);8H,1-3,5-6H2,(H,11,12);9,11H,1-3,5-6,8H2;1H/b;13-10?,25-11+;;;
InChIKeyKXGATKWABCWSPL-FDQYNSILSA-N
MW1372.03 g/mol
LogP6.45
Rot. Bonds14

About 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride

4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride (PubChem CID 159594534) has the molecular formula C74H87ClN12O12 and a molecular weight of 1372.03 g/mol. Its IUPAC name is 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride.

Molecular Properties

Compound Name4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride
PubChem CID159594534
Molecular FormulaC74H87ClN12O12
Molecular Weight1372.03 g/mol
Exact Mass1370.63
IUPAC Name4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride
SMILESCl.NC=C(/C=N/C1CCNCC1)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C1(C#CC2CC2)CCC1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(C#CC7CC7)CCC6)CC5)c4)c3C2=O)C(=O)N1.OCC1(C#CC2CC2)CCC1
InChIInChI=1S/C32H34N6O5.C22H26N6O4.C10H12O2.C10H14O.ClH/c39-26-8-7-25(28(40)35-26)38-29(41)23-3-1-4-24(27(23)30(38)42)33-17-21-18-34-37(19-21)22-10-15-36(16-11-22)31(43)32(12-2-13-32)14-9-20-5-6-20;23-10-13(11-25-14-6-8-24-9-7-14)12-26-16-3-1-2-15-19(16)22(32)28(21(15)31)17-4-5-18(29)27-20(17)30;11-9(12)10(5-1-6-10)7-4-8-2-3-8;11-8-10(5-1-6-10)7-4-9-2-3-9;/h1,3-4,18-20,22,25,33H,2,5-8,10-13,15-17H2,(H,35,39,40);1-3,10-11,14,17,24,26H,4-9,12,23H2,(H,27,29,30);8H,1-3,5-6H2,(H,11,12);9,11H,1-3,5-6,8H2;1H/b;13-10?,25-11+;;;
InChIKeyKXGATKWABCWSPL-FDQYNSILSA-N
XLogP6.45
TPSA337.23 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.03
LogP ≤ 56.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride?
The IUPAC name of 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride (CID 159594534) is 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride.
What is the SMILES notation for 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride?
The canonical SMILES for 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride is Cl.NC=C(/C=N/C1CCNCC1)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C1(C#CC2CC2)CCC1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(C(=O)C6(C#CC7CC7)CCC6)CC5)c4)c3C2=O)C(=O)N1.OCC1(C#CC2CC2)CCC1.
What is the InChIKey of 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride?
The InChIKey is KXGATKWABCWSPL-FDQYNSILSA-N. The full InChI is InChI=1S/C32H34N6O5.C22H26N6O4.C10H12O2.C10H14O.ClH/c39-26-8-7-25(28(40)35-26)38-29(41)23-3-1-4-24(27(23)30(38)42)33-17-21-18-34-37(19-21)22-10-15-36(16-11-22)31(43)32(12-2-13-32)14-9-20-5-6-20;23-10-13(11-25-14-6-8-24-9-7-14)12-26-16-3-1-2-15-19(16)22(32)28(21(15)31)17-4-5-18(29)27-20(17)30;11-9(12)10(5-1-6-10)7-4-8-2-3-8;11-8-10(5-1-6-10)7-4-9-2-3-9;/h1,3-4,18-20,22,25,33H,2,5-8,10-13,15-17H2,(H,35,39,40);1-3,10-11,14,17,24,26H,4-9,12,23H2,(H,27,29,30);8H,1-3,5-6H2,(H,11,12);9,11H,1-3,5-6,8H2;1H/b;13-10?,25-11+;;;.
What are the key properties of 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride?
4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride has a molecular weight of 1372.03 g/mol, XLogP of 6.45, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-2-(piperidin-4-yliminomethyl)prop-2-enyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[[1-[1-[1-(2-cyclopropylethynyl)cyclobutanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-(2-cyclopropylethynyl)cyclobutane-1-carboxylic acid;[1-(2-cyclopropylethynyl)cyclobutyl]methanol;hydrochloride is sourced from PubChem (CID 159594534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).