1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one

C39H66N8O3 — CID 20576541

IUPAC1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C)(C)CC(N(C)CCCCCCN(c2nc(C)nc(N3CCOCC3)n2)C2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C39H66N8O3/c1-13-32(48)46-36(4,5)25-30(26-37(46,6)7)43(12)19-17-15-16-18-20-45(31-27-38(8,9)47(33(49)14-2)39(10,11)28-31)35-41-29(3)40-34(42-35)44-21-23-50-24-22-44/h13-14,30-31H,1-2,15-28H2,3-12H3
InChIKeyIMTUIMCXJGQILC-UHFFFAOYSA-N
MW695.01 g/mol
LogP5.78
Rot. Bonds13

About 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 20576541) has the molecular formula C39H66N8O3 and a molecular weight of 695.01 g/mol. Its IUPAC name is 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID20576541
Molecular FormulaC39H66N8O3
Molecular Weight695.01 g/mol
Exact Mass694.53
IUPAC Name1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C)(C)CC(N(C)CCCCCCN(c2nc(C)nc(N3CCOCC3)n2)C2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C39H66N8O3/c1-13-32(48)46-36(4,5)25-30(26-37(46,6)7)43(12)19-17-15-16-18-20-45(31-27-38(8,9)47(33(49)14-2)39(10,11)28-31)35-41-29(3)40-34(42-35)44-21-23-50-24-22-44/h13-14,30-31H,1-2,15-28H2,3-12H3
InChIKeyIMTUIMCXJGQILC-UHFFFAOYSA-N
XLogP5.78
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.01
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 20576541) is 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C(C)(C)CC(N(C)CCCCCCN(c2nc(C)nc(N3CCOCC3)n2)C2CC(C)(C)N(C(=O)C=C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IMTUIMCXJGQILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N8O3/c1-13-32(48)46-36(4,5)25-30(26-37(46,6)7)43(12)19-17-15-16-18-20-45(31-27-38(8,9)47(33(49)14-2)39(10,11)28-31)35-41-29(3)40-34(42-35)44-21-23-50-24-22-44/h13-14,30-31H,1-2,15-28H2,3-12H3.
What are the key properties of 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 695.01 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,6,6-tetramethyl-4-[methyl-[6-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)-(2,2,6,6-tetramethyl-1-prop-2-enoylpiperidin-4-yl)amino]hexyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20576541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).