1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate

C60H86N6O6 — CID 90704888

IUPAC1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
SMILESCN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC1(C)C.Cc1ccc(Cc2ccc(NC(=O)OC3CC(C)(C)N(C)C(C)(C)C3)cc2)cc1
InChIInChI=1S/C25H31N3O3.C25H34N2O2.C10H21NO/c1-24(2)15-22(16-25(3,4)28(24)5)31-23(30)27-21-12-8-19(9-13-21)14-18-6-10-20(11-7-18)26-17-29;1-18-7-9-19(10-8-18)15-20-11-13-21(14-12-20)26-23(28)29-22-16-24(2,3)27(6)25(4,5)17-22;1-9(2)6-8(12)7-10(3,4)11(9)5/h6-13,22H,14-16H2,1-5H3,(H,27,30);7-14,22H,15-17H2,1-6H3,(H,26,28);8,12H,6-7H2,1-5H3
InChIKeyOJNBCBAEVSWASU-UHFFFAOYSA-N
MW987.38 g/mol
LogP12.86
Rot. Bonds9

About 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate

1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate (PubChem CID 90704888) has the molecular formula C60H86N6O6 and a molecular weight of 987.38 g/mol. Its IUPAC name is 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
PubChem CID90704888
Molecular FormulaC60H86N6O6
Molecular Weight987.38 g/mol
Exact Mass986.66
IUPAC Name1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate
SMILESCN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC1(C)C.Cc1ccc(Cc2ccc(NC(=O)OC3CC(C)(C)N(C)C(C)(C)C3)cc2)cc1
InChIInChI=1S/C25H31N3O3.C25H34N2O2.C10H21NO/c1-24(2)15-22(16-25(3,4)28(24)5)31-23(30)27-21-12-8-19(9-13-21)14-18-6-10-20(11-7-18)26-17-29;1-18-7-9-19(10-8-18)15-20-11-13-21(14-12-20)26-23(28)29-22-16-24(2,3)27(6)25(4,5)17-22;1-9(2)6-8(12)7-10(3,4)11(9)5/h6-13,22H,14-16H2,1-5H3,(H,27,30);7-14,22H,15-17H2,1-6H3,(H,26,28);8,12H,6-7H2,1-5H3
InChIKeyOJNBCBAEVSWASU-UHFFFAOYSA-N
XLogP12.86
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.38
LogP ≤ 512.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate?
The IUPAC name of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate (CID 90704888) is 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate?
The canonical SMILES for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate is CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(OC(=O)Nc2ccc(Cc3ccc(N=C=O)cc3)cc2)CC1(C)C.Cc1ccc(Cc2ccc(NC(=O)OC3CC(C)(C)N(C)C(C)(C)C3)cc2)cc1.
What is the InChIKey of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate?
The InChIKey is OJNBCBAEVSWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.C25H34N2O2.C10H21NO/c1-24(2)15-22(16-25(3,4)28(24)5)31-23(30)27-21-12-8-19(9-13-21)14-18-6-10-20(11-7-18)26-17-29;1-18-7-9-19(10-8-18)15-20-11-13-21(14-12-20)26-23(28)29-22-16-24(2,3)27(6)25(4,5)17-22;1-9(2)6-8(12)7-10(3,4)11(9)5/h6-13,22H,14-16H2,1-5H3,(H,27,30);7-14,22H,15-17H2,1-6H3,(H,26,28);8,12H,6-7H2,1-5H3.
What are the key properties of 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate?
1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate has a molecular weight of 987.38 g/mol, XLogP of 12.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,6,6-pentamethylpiperidin-4-ol;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate;(1,2,2,6,6-pentamethylpiperidin-4-yl) N-[4-[(4-methylphenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 90704888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).