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

C59H68Cl4N10O6 — CID 156884859

IUPAC6-[[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
SMILESNC(Cc1ccc(OCCCCCCN2CCN(CCNC(=O)CNc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)CC2)cc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C59H68Cl4N10O6/c60-49-15-11-41(29-51(49)62)27-45-36-73(37-46(57(45)76)28-42-12-16-50(61)52(63)30-42)59(78)53(64)31-40-9-13-48(14-10-40)79-26-6-2-1-5-19-70-22-24-71(25-23-70)21-18-65-56(75)34-66-55-32-54(68-39-69-55)58(77)67-33-47(74)38-72-20-17-43-7-3-4-8-44(43)35-72/h3-4,7-16,27-30,32,39,47,53,74H,1-2,5-6,17-26,31,33-38,64H2,(H,65,75)(H,67,77)(H,66,68,69)/b45-27+,46-28+/t47-,53?/m0/s1
InChIKeyIUUIFNDDAARDPG-HUQYRFMUSA-N
MW1155.07 g/mol
LogP7.47
Rot. Bonds24

About 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

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 (PubChem CID 156884859) has the molecular formula C59H68Cl4N10O6 and a molecular weight of 1155.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID156884859
Molecular FormulaC59H68Cl4N10O6
Molecular Weight1155.07 g/mol
Exact Mass1152.41
IUPAC Name6-[[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
SMILESNC(Cc1ccc(OCCCCCCN2CCN(CCNC(=O)CNc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)CC2)cc1)C(=O)N1C/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C59H68Cl4N10O6/c60-49-15-11-41(29-51(49)62)27-45-36-73(37-46(57(45)76)28-42-12-16-50(61)52(63)30-42)59(78)53(64)31-40-9-13-48(14-10-40)79-26-6-2-1-5-19-70-22-24-71(25-23-70)21-18-65-56(75)34-66-55-32-54(68-39-69-55)58(77)67-33-47(74)38-72-20-17-43-7-3-4-8-44(43)35-72/h3-4,7-16,27-30,32,39,47,53,74H,1-2,5-6,17-26,31,33-38,64H2,(H,65,75)(H,67,77)(H,66,68,69)/b45-27+,46-28+/t47-,53?/m0/s1
InChIKeyIUUIFNDDAARDPG-HUQYRFMUSA-N
XLogP7.47
TPSA198.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.07
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(Cc1ccc(OCCCCCCN2CCN(CCNC(=O)CNc3cc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)ncn3)CC2)cc1)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-[[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?
The InChIKey is IUUIFNDDAARDPG-HUQYRFMUSA-N. The full InChI is InChI=1S/C59H68Cl4N10O6/c60-49-15-11-41(29-51(49)62)27-45-36-73(37-46(57(45)76)28-42-12-16-50(61)52(63)30-42)59(78)53(64)31-40-9-13-48(14-10-40)79-26-6-2-1-5-19-70-22-24-71(25-23-70)21-18-65-56(75)34-66-55-32-54(68-39-69-55)58(77)67-33-47(74)38-72-20-17-43-7-3-4-8-44(43)35-72/h3-4,7-16,27-30,32,39,47,53,74H,1-2,5-6,17-26,31,33-38,64H2,(H,65,75)(H,67,77)(H,66,68,69)/b45-27+,46-28+/t47-,53?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1155.07 g/mol, XLogP of 7.47, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156884859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).