N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C73H86N10O9 — CID 157057014

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCNC(=O)CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ccccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41N5O4.C36H45N5O5/c1-26(27-11-5-4-6-12-27)40-21-23-41(24-22-40)31-14-9-13-29-35(31)37(44)42(36(29)43)30(15-10-20-39-34-16-7-8-19-38-34)28-17-18-32(45-2)33(25-28)46-3;1-25(26-11-7-6-8-12-26)39-19-21-40(22-20-39)30-14-9-13-28-34(30)36(44)41(35(28)43)29(15-10-18-37-33(42)24-38(2)3)27-16-17-31(45-4)32(23-27)46-5/h4-9,11-14,16-19,25-26,30H,10,15,20-24H2,1-3H3,(H,38,39);6-9,11-14,16-17,23,25,29H,10,15,18-22,24H2,1-5H3,(H,37,42)/t26-,30-;25-,29-/m11/s1
InChIKeyAAWKOPAELKDTTD-RISGKPRUSA-N
MW1247.55 g/mol
LogP10.59
Rot. Bonds25

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 157057014) has the molecular formula C73H86N10O9 and a molecular weight of 1247.55 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID157057014
Molecular FormulaC73H86N10O9
Molecular Weight1247.55 g/mol
Exact Mass1246.66
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCNC(=O)CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ccccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H41N5O4.C36H45N5O5/c1-26(27-11-5-4-6-12-27)40-21-23-41(24-22-40)31-14-9-13-29-35(31)37(44)42(36(29)43)30(15-10-20-39-34-16-7-8-19-38-34)28-17-18-32(45-2)33(25-28)46-3;1-25(26-11-7-6-8-12-26)39-19-21-40(22-20-39)30-14-9-13-28-34(30)36(44)41(35(28)43)29(15-10-18-37-33(42)24-38(2)3)27-16-17-31(45-4)32(23-27)46-5/h4-9,11-14,16-19,25-26,30H,10,15,20-24H2,1-3H3,(H,38,39);6-9,11-14,16-17,23,25,29H,10,15,18-22,24H2,1-5H3,(H,37,42)/t26-,30-;25-,29-/m11/s1
InChIKeyAAWKOPAELKDTTD-RISGKPRUSA-N
XLogP10.59
TPSA181.90 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.55
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(R)-2-(4-(6-chloropyrazin-2-ylamino)-1-(3,4-dimethoxyphenyl)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 45487747
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166627051
(R)-2-(1-(3,4-dimethoxyphenyl)-4-(6-methoxypyrazin-2-ylamino)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 45487748
2-[3-[4-[3-(Cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]isoindole-1,3-dione
CID 145971568
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164624462
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
CID 3508338
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
CID 58041845
3-(3,4-dimethoxyphenyl)-N-(5-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 16022220
3-(3,4-dimethoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-pyridin-2-ylpropanamide
CID 16022222
2-(2,6-Dioxopiperidin-3-yl)-4-[3-[4-[4-[[1-(6-methoxy-2-pyridinyl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
CID 147124101
2-[[2-[4-[4-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 147302169
US11530193, Example 35
CID 149668814

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 157057014) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc([C@@H](CCCNC(=O)CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ccccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is AAWKOPAELKDTTD-RISGKPRUSA-N. The full InChI is InChI=1S/C37H41N5O4.C36H45N5O5/c1-26(27-11-5-4-6-12-27)40-21-23-41(24-22-40)31-14-9-13-29-35(31)37(44)42(36(29)43)30(15-10-20-39-34-16-7-8-19-38-34)28-17-18-32(45-2)33(25-28)46-3;1-25(26-11-7-6-8-12-26)39-19-21-40(22-20-39)30-14-9-13-28-34(30)36(44)41(35(28)43)29(15-10-18-37-33(42)24-38(2)3)27-16-17-31(45-4)32(23-27)46-5/h4-9,11-14,16-19,25-26,30H,10,15,20-24H2,1-3H3,(H,38,39);6-9,11-14,16-17,23,25,29H,10,15,18-22,24H2,1-5H3,(H,37,42)/t26-,30-;25-,29-/m11/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1247.55 g/mol, XLogP of 10.59, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-(dimethylamino)acetamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 157057014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).