4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

C121H140N14O13 — CID 158184277

IUPAC4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(NC(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H35N3O3.C30H36N4O3.C29H34N4O4.C29H35N3O3/c1-23-10-15-30(32(37)34-23)36-21-29-28(33(36)38)8-5-9-31(29)39-22-25-13-11-24(12-14-25)20-35-18-16-27(17-19-35)26-6-3-2-4-7-26;1-21-5-12-27(29(35)31-21)34-19-26-25(30(34)36)3-2-4-28(26)37-20-24-10-8-23(9-11-24)18-33-15-13-32(14-16-33)17-22-6-7-22;1-19-6-11-26(28(35)30-19)33-17-25-24(29(33)36)4-3-5-27(25)37-18-22-9-7-21(8-10-22)16-32-14-12-23(13-15-32)31-20(2)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3/h2-9,11-14,27,30H,1,10,15-22H2,(H,34,37);2-4,8-11,22,27H,1,5-7,12-20H2,(H,31,35);3-5,7-10,23,26H,1,6,11-18H2,2H3,(H,30,35)(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33)/t;;;20-,21+,26?
InChIKeyFYYPAGLLDMPTRY-FJROYOQHSA-N
MW1998.54 g/mol
LogP16.83
Rot. Bonds28

About 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one

4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 158184277) has the molecular formula C121H140N14O13 and a molecular weight of 1998.54 g/mol. Its IUPAC name is 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID158184277
Molecular FormulaC121H140N14O13
Molecular Weight1998.54 g/mol
Exact Mass1997.07
IUPAC Name4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(NC(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C33H35N3O3.C30H36N4O3.C29H34N4O4.C29H35N3O3/c1-23-10-15-30(32(37)34-23)36-21-29-28(33(36)38)8-5-9-31(29)39-22-25-13-11-24(12-14-25)20-35-18-16-27(17-19-35)26-6-3-2-4-7-26;1-21-5-12-27(29(35)31-21)34-19-26-25(30(34)36)3-2-4-28(26)37-20-24-10-8-23(9-11-24)18-33-15-13-32(14-16-33)17-22-6-7-22;1-19-6-11-26(28(35)30-19)33-17-25-24(29(33)36)4-3-5-27(25)37-18-22-9-7-21(8-10-22)16-32-14-12-23(13-15-32)31-20(2)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3/h2-9,11-14,27,30H,1,10,15-22H2,(H,34,37);2-4,8-11,22,27H,1,5-7,12-20H2,(H,31,35);3-5,7-10,23,26H,1,6,11-18H2,2H3,(H,30,35)(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33)/t;;;20-,21+,26?
InChIKeyFYYPAGLLDMPTRY-FJROYOQHSA-N
XLogP16.83
TPSA279.86 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001998.54
LogP ≤ 516.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 158184277) is 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(NC(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccccc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(CC6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is FYYPAGLLDMPTRY-FJROYOQHSA-N. The full InChI is InChI=1S/C33H35N3O3.C30H36N4O3.C29H34N4O4.C29H35N3O3/c1-23-10-15-30(32(37)34-23)36-21-29-28(33(36)38)8-5-9-31(29)39-22-25-13-11-24(12-14-25)20-35-18-16-27(17-19-35)26-6-3-2-4-7-26;1-21-5-12-27(29(35)31-21)34-19-26-25(30(34)36)3-2-4-28(26)37-20-24-10-8-23(9-11-24)18-33-15-13-32(14-16-33)17-22-6-7-22;1-19-6-11-26(28(35)30-19)33-17-25-24(29(33)36)4-3-5-27(25)37-18-22-9-7-21(8-10-22)16-32-14-12-23(13-15-32)31-20(2)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3/h2-9,11-14,27,30H,1,10,15-22H2,(H,34,37);2-4,8-11,22,27H,1,5-7,12-20H2,(H,31,35);3-5,7-10,23,26H,1,6,11-18H2,2H3,(H,30,35)(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33)/t;;;20-,21+,26?.
What are the key properties of 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one?
4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 1998.54 g/mol, XLogP of 16.83, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;N-[1-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 158184277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).