2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

C107H128N12O16S2 — CID 158562191

IUPAC2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H48N4O6.C36H40N4O6S2.C33H40N4O4/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4;1-25(26-10-5-4-6-11-26)38-19-21-39(22-20-38)30-13-7-12-28-34(30)36(42)40(35(28)41)29(27-16-17-31(45-2)32(24-27)46-3)14-8-18-37-48(43,44)33-15-9-23-47-33;1-23(24-10-5-4-6-11-24)35-18-20-36(21-19-35)28-14-9-12-26-31(28)33(39)37(32(26)38)27(13-7-8-17-34)25-15-16-29(40-2)30(22-25)41-3/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45);4-7,9-13,15-17,23-25,29,37H,8,14,18-22H2,1-3H3;4-6,9-12,14-16,22-23,27H,7-8,13,17-21,34H2,1-3H3/t26-,30?;25-,29?;23-,27?/m111/s1
InChIKeyHRAFHXSCWIKLIV-LPTRCWQXSA-N
MW1902.40 g/mol
LogP17.42
Rot. Bonds36

About 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 158562191) has the molecular formula C107H128N12O16S2 and a molecular weight of 1902.40 g/mol. Its IUPAC name is 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
PubChem CID158562191
Molecular FormulaC107H128N12O16S2
Molecular Weight1902.40 g/mol
Exact Mass1900.90
IUPAC Name2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
SMILESCOc1ccc(C(CCCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H48N4O6.C36H40N4O6S2.C33H40N4O4/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4;1-25(26-10-5-4-6-11-26)38-19-21-39(22-20-38)30-13-7-12-28-34(30)36(42)40(35(28)41)29(27-16-17-31(45-2)32(24-27)46-3)14-8-18-37-48(43,44)33-15-9-23-47-33;1-23(24-10-5-4-6-11-24)35-18-20-36(21-19-35)28-14-9-12-26-31(28)33(39)37(32(26)38)27(13-7-8-17-34)25-15-16-29(40-2)30(22-25)41-3/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45);4-7,9-13,15-17,23-25,29,37H,8,14,18-22H2,1-3H3;4-6,9-12,14-16,22-23,27H,7-8,13,17-21,34H2,1-3H3/t26-,30?;25-,29?;23-,27?/m111/s1
InChIKeyHRAFHXSCWIKLIV-LPTRCWQXSA-N
XLogP17.42
TPSA297.48 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.40
LogP ≤ 517.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 158562191) is 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc(C(CCCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is HRAFHXSCWIKLIV-LPTRCWQXSA-N. The full InChI is InChI=1S/C38H48N4O6.C36H40N4O6S2.C33H40N4O4/c1-26(27-13-8-7-9-14-27)40-21-23-41(24-22-40)31-17-12-15-29-34(31)36(44)42(35(29)43)30(28-18-19-32(46-5)33(25-28)47-6)16-10-11-20-39-37(45)48-38(2,3)4;1-25(26-10-5-4-6-11-26)38-19-21-39(22-20-38)30-13-7-12-28-34(30)36(42)40(35(28)41)29(27-16-17-31(45-2)32(24-27)46-3)14-8-18-37-48(43,44)33-15-9-23-47-33;1-23(24-10-5-4-6-11-24)35-18-20-36(21-19-35)28-14-9-12-26-31(28)33(39)37(32(26)38)27(13-7-8-17-34)25-15-16-29(40-2)30(22-25)41-3/h7-9,12-15,17-19,25-26,30H,10-11,16,20-24H2,1-6H3,(H,39,45);4-7,9-13,15-17,23-25,29,37H,8,14,18-22H2,1-3H3;4-6,9-12,14-16,22-23,27H,7-8,13,17-21,34H2,1-3H3/t26-,30?;25-,29?;23-,27?/m111/s1.
What are the key properties of 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?
2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 1902.40 g/mol, XLogP of 17.42, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-(3,4-dimethoxyphenyl)pentyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[5-(3,4-dimethoxyphenyl)-5-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]carbamate;N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 158562191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).