3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione

C65H88N6O11 — CID 131999694

IUPAC3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione
SMILESCCCC(=O)CCC(C(C)=O)N1Cc2c(NCCOCCOCCOCCOCC(=O)N3CCN(C4CCC(CN(C)c5ccc(N6C(=O)Cc7cc(OC)c(OC(C)C)cc7[C@@H]6c6ccc(C)cc6)cc5)CC4)CC3)cccc2C1=O
InChIInChI=1S/C65H88N6O11/c1-8-10-54(73)25-26-59(47(5)72)70-43-57-55(65(70)76)11-9-12-58(57)66-27-32-78-33-34-79-35-36-80-37-38-81-44-63(75)69-30-28-68(29-31-69)52-19-15-48(16-20-52)42-67(6)51-21-23-53(24-22-51)71-62(74)40-50-39-60(77-7)61(82-45(2)3)41-56(50)64(71)49-17-13-46(4)14-18-49/h9,11-14,17-18,21-24,39,41,45,48,52,59,64,66H,8,10,15-16,19-20,25-38,40,42-44H2,1-7H3/t48?,52?,59?,64-/m0/s1
InChIKeySDFHCUNQKXSSCP-UUIXRMBKSA-N
MW1129.45 g/mol
LogP8.85
Rot. Bonds31

About 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione

3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione (PubChem CID 131999694) has the molecular formula C65H88N6O11 and a molecular weight of 1129.45 g/mol. Its IUPAC name is 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione
PubChem CID131999694
Molecular FormulaC65H88N6O11
Molecular Weight1129.45 g/mol
Exact Mass1128.65
IUPAC Name3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione
SMILESCCCC(=O)CCC(C(C)=O)N1Cc2c(NCCOCCOCCOCCOCC(=O)N3CCN(C4CCC(CN(C)c5ccc(N6C(=O)Cc7cc(OC)c(OC(C)C)cc7[C@@H]6c6ccc(C)cc6)cc5)CC4)CC3)cccc2C1=O
InChIInChI=1S/C65H88N6O11/c1-8-10-54(73)25-26-59(47(5)72)70-43-57-55(65(70)76)11-9-12-58(57)66-27-32-78-33-34-79-35-36-80-37-38-81-44-63(75)69-30-28-68(29-31-69)52-19-15-48(16-20-52)42-67(6)51-21-23-53(24-22-51)71-62(74)40-50-39-60(77-7)61(82-45(2)3)41-56(50)64(71)49-17-13-46(4)14-18-49/h9,11-14,17-18,21-24,39,41,45,48,52,59,64,66H,8,10,15-16,19-20,25-38,40,42-44H2,1-7H3/t48?,52?,59?,64-/m0/s1
InChIKeySDFHCUNQKXSSCP-UUIXRMBKSA-N
XLogP8.85
TPSA168.96 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.45
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione?
The IUPAC name of 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione (CID 131999694) is 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione.
What is the SMILES notation for 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione?
The canonical SMILES for 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione is CCCC(=O)CCC(C(C)=O)N1Cc2c(NCCOCCOCCOCCOCC(=O)N3CCN(C4CCC(CN(C)c5ccc(N6C(=O)Cc7cc(OC)c(OC(C)C)cc7[C@@H]6c6ccc(C)cc6)cc5)CC4)CC3)cccc2C1=O.
What is the InChIKey of 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione?
The InChIKey is SDFHCUNQKXSSCP-UUIXRMBKSA-N. The full InChI is InChI=1S/C65H88N6O11/c1-8-10-54(73)25-26-59(47(5)72)70-43-57-55(65(70)76)11-9-12-58(57)66-27-32-78-33-34-79-35-36-80-37-38-81-44-63(75)69-30-28-68(29-31-69)52-19-15-48(16-20-52)42-67(6)51-21-23-53(24-22-51)71-62(74)40-50-39-60(77-7)61(82-45(2)3)41-56(50)64(71)49-17-13-46(4)14-18-49/h9,11-14,17-18,21-24,39,41,45,48,52,59,64,66H,8,10,15-16,19-20,25-38,40,42-44H2,1-7H3/t48?,52?,59?,64-/m0/s1.
What are the key properties of 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione?
3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione has a molecular weight of 1129.45 g/mol, XLogP of 8.85, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-6-methoxy-1-(4-methylphenyl)-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]nonane-2,6-dione is sourced from PubChem (CID 131999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).