N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate

C61H114N10O5 — CID 91006145

IUPACN-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(=O)CC1(C)C.Cc1nc(N2CCOCC2)nc(N(CCCCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C35H66N8O.C16H29NO3.C10H19NO/c1-27-36-30(42-19-21-44-22-20-42)38-31(37-27)43(29-25-34(6,7)40-35(8,9)26-29)18-16-14-12-11-13-15-17-41(10)28-23-32(2,3)39-33(4,5)24-28;1-12(2)14(18)20-9-8-19-13-10-15(3,4)17(7)16(5,6)11-13;1-9(2)6-8(12)7-10(3,4)11(9)5/h28-29,39-40H,11-26H2,1-10H3;13H,1,8-11H2,2-7H3;6-7H2,1-5H3
InChIKeyNTCPXFLKYKUTTI-UHFFFAOYSA-N
MW1067.65 g/mol
LogP10.33
Rot. Bonds18

About N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate

N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate (PubChem CID 91006145) has the molecular formula C61H114N10O5 and a molecular weight of 1067.65 g/mol. Its IUPAC name is N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound NameN-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate
PubChem CID91006145
Molecular FormulaC61H114N10O5
Molecular Weight1067.65 g/mol
Exact Mass1066.90
IUPAC NameN-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(=O)CC1(C)C.Cc1nc(N2CCOCC2)nc(N(CCCCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
InChIInChI=1S/C35H66N8O.C16H29NO3.C10H19NO/c1-27-36-30(42-19-21-44-22-20-42)38-31(37-27)43(29-25-34(6,7)40-35(8,9)26-29)18-16-14-12-11-13-15-17-41(10)28-23-32(2,3)39-33(4,5)24-28;1-12(2)14(18)20-9-8-19-13-10-15(3,4)17(7)16(5,6)11-13;1-9(2)6-8(12)7-10(3,4)11(9)5/h28-29,39-40H,11-26H2,1-10H3;13H,1,8-11H2,2-7H3;6-7H2,1-5H3
InChIKeyNTCPXFLKYKUTTI-UHFFFAOYSA-N
XLogP10.33
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.65
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate?
The IUPAC name of N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate (CID 91006145) is N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC1CC(C)(C)N(C)C(C)(C)C1.CN1C(C)(C)CC(=O)CC1(C)C.Cc1nc(N2CCOCC2)nc(N(CCCCCCCCN(C)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1.
What is the InChIKey of N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate?
The InChIKey is NTCPXFLKYKUTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N8O.C16H29NO3.C10H19NO/c1-27-36-30(42-19-21-44-22-20-42)38-31(37-27)43(29-25-34(6,7)40-35(8,9)26-29)18-16-14-12-11-13-15-17-41(10)28-23-32(2,3)39-33(4,5)24-28;1-12(2)14(18)20-9-8-19-13-10-15(3,4)17(7)16(5,6)11-13;1-9(2)6-8(12)7-10(3,4)11(9)5/h28-29,39-40H,11-26H2,1-10H3;13H,1,8-11H2,2-7H3;6-7H2,1-5H3.
What are the key properties of N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate?
N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate has a molecular weight of 1067.65 g/mol, XLogP of 10.33, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-N,N'-bis(2,2,6,6-tetramethylpiperidin-4-yl)octane-1,8-diamine;1,2,2,6,6-pentamethylpiperidin-4-one;2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91006145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).