bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

C57H97N9O5 — CID 158088991

IUPACbis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1.Cc1nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)n1
InChIInChI=1S/C31H48N2O5.C26H49N7/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24;1-18-27-21(30(10)19-14-23(2,3)32(12)24(4,5)15-19)29-22(28-18)31(11)20-16-25(6,7)33(13)26(8,9)17-20/h12-16,23-24H,17-20H2,1-11H3;19-20H,14-17H2,1-13H3
InChIKeyFNWBOFHRIQIEMA-UHFFFAOYSA-N
MW988.46 g/mol
LogP9.82
Rot. Bonds10

About bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 158088991) has the molecular formula C57H97N9O5 and a molecular weight of 988.46 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID158088991
Molecular FormulaC57H97N9O5
Molecular Weight988.46 g/mol
Exact Mass987.76
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1.Cc1nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)n1
InChIInChI=1S/C31H48N2O5.C26H49N7/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24;1-18-27-21(30(10)19-14-23(2,3)32(12)24(4,5)15-19)29-22(28-18)31(11)20-16-25(6,7)33(13)26(8,9)17-20/h12-16,23-24H,17-20H2,1-11H3;19-20H,14-17H2,1-13H3
InChIKeyFNWBOFHRIQIEMA-UHFFFAOYSA-N
XLogP9.82
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.46
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (CID 158088991) is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is COc1ccc(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc1.Cc1nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)nc(N(C)C2CC(C)(C)N(C)C(C)(C)C2)n1.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FNWBOFHRIQIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O5.C26H49N7/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24;1-18-27-21(30(10)19-14-23(2,3)32(12)24(4,5)15-19)29-22(28-18)31(11)20-16-25(6,7)33(13)26(8,9)17-20/h12-16,23-24H,17-20H2,1-11H3;19-20H,14-17H2,1-13H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 988.46 g/mol, XLogP of 9.82, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate;2-N,4-N,6-trimethyl-2-N,4-N-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158088991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).