6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

C60H66Cl4N10O6 — CID 156884856

IUPAC6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESO=C(CCCC(=O)N1CCN(CCCN2CC(Nc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)C2)CC1)N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C60H66Cl4N10O6/c61-49-16-14-41(28-51(49)63)26-45-34-74(35-46(58(45)78)27-42-15-17-50(62)52(64)29-42)60(80)54(30-40-8-2-1-3-9-40)69-56(76)12-6-13-57(77)73-24-22-70(23-25-73)19-7-20-71-36-47(37-71)68-55-31-53(66-39-67-55)59(79)65-32-48(75)38-72-21-18-43-10-4-5-11-44(43)33-72/h1-5,8-11,14-17,26-29,31,39,47-48,54,75H,6-7,12-13,18-25,30,32-38H2,(H,65,79)(H,69,76)(H,66,67,68)/b45-26+,46-27+/t48-,54-/m1/s1
InChIKeyMCEBXLSIYUUNAI-ZRJLYZHCSA-N
MW1165.06 g/mol
LogP7.35
Rot. Bonds21

About 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (PubChem CID 156884856) has the molecular formula C60H66Cl4N10O6 and a molecular weight of 1165.06 g/mol. Its IUPAC name is 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
PubChem CID156884856
Molecular FormulaC60H66Cl4N10O6
Molecular Weight1165.06 g/mol
Exact Mass1162.39
IUPAC Name6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
SMILESO=C(CCCC(=O)N1CCN(CCCN2CC(Nc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)C2)CC1)N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C60H66Cl4N10O6/c61-49-16-14-41(28-51(49)63)26-45-34-74(35-46(58(45)78)27-42-15-17-50(62)52(64)29-42)60(80)54(30-40-8-2-1-3-9-40)69-56(76)12-6-13-57(77)73-24-22-70(23-25-73)19-7-20-71-36-47(37-71)68-55-31-53(66-39-67-55)59(79)65-32-48(75)38-72-21-18-43-10-4-5-11-44(43)33-72/h1-5,8-11,14-17,26-29,31,39,47-48,54,75H,6-7,12-13,18-25,30,32-38H2,(H,65,79)(H,69,76)(H,66,67,68)/b45-26+,46-27+/t48-,54-/m1/s1
InChIKeyMCEBXLSIYUUNAI-ZRJLYZHCSA-N
XLogP7.35
TPSA183.65 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.06
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-[[2-[2-[4-[6-[4-[2-amino-3-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]phenoxy]hexyl]piperazin-1-yl]ethylamino]-2-oxoethyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 156884859
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-methylsulfinylethyl)azetidin-3-yl]amino]pyrimidine-4-carboxamide
CID 139297266
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
6-(cyclohexylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 139296800
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553988
[7-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-7-oxoheptyl]carbamic acid
CID 155435025
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 118553956
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-(methylamino)cyclohexyl]amino]pyrimidine-4-carboxamide
CID 123198420

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide (CID 156884856) is 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is O=C(CCCC(=O)N1CCN(CCCN2CC(Nc3cc(C(=O)NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)C2)CC1)N[C@H](Cc1ccccc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
The InChIKey is MCEBXLSIYUUNAI-ZRJLYZHCSA-N. The full InChI is InChI=1S/C60H66Cl4N10O6/c61-49-16-14-41(28-51(49)63)26-45-34-74(35-46(58(45)78)27-42-15-17-50(62)52(64)29-42)60(80)54(30-40-8-2-1-3-9-40)69-56(76)12-6-13-57(77)73-24-22-70(23-25-73)19-7-20-71-36-47(37-71)68-55-31-53(66-39-67-55)59(79)65-32-48(75)38-72-21-18-43-10-4-5-11-44(43)33-72/h1-5,8-11,14-17,26-29,31,39,47-48,54,75H,6-7,12-13,18-25,30,32-38H2,(H,65,79)(H,69,76)(H,66,67,68)/b45-26+,46-27+/t48-,54-/m1/s1.
What are the key properties of 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide?
6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide has a molecular weight of 1165.06 g/mol, XLogP of 7.35, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3-[4-[5-[[(2R)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]piperazin-1-yl]propyl]azetidin-3-yl]amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 156884856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).