6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one

C36H54N4O4 — CID 146518059

IUPAC6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one
SMILESC=C(CC1CC(C)(C)CC(C)(CN=C=O)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(CN=C=O)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-37-23-41)39-32-14-31(43)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-38-24-42/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,43)
InChIKeyGIGZBJGMADOMDL-UHFFFAOYSA-N
MW606.85 g/mol
LogP7.80
Rot. Bonds14

About 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one

6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one (PubChem CID 146518059) has the molecular formula C36H54N4O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one
PubChem CID146518059
Molecular FormulaC36H54N4O4
Molecular Weight606.85 g/mol
Exact Mass606.41
IUPAC Name6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one
SMILESC=C(CC1CC(C)(C)CC(C)(CN=C=O)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(CN=C=O)C2)c(C)[nH]1
InChIInChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-37-23-41)39-32-14-31(43)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-38-24-42/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,43)
InChIKeyGIGZBJGMADOMDL-UHFFFAOYSA-N
XLogP7.80
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one (CID 146518059) is 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one is C=C(CC1CC(C)(C)CC(C)(CN=C=O)C1)Nc1cc(=O)c(CCOC(=C)CC2CC(C)(C)CC(C)(CN=C=O)C2)c(C)[nH]1.
What is the InChIKey of 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is GIGZBJGMADOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O4/c1-25(12-28-15-33(4,5)19-35(8,17-28)21-37-23-41)39-32-14-31(43)30(27(3)40-32)10-11-44-26(2)13-29-16-34(6,7)20-36(9,18-29)22-38-24-42/h14,28-29H,1-2,10-13,15-22H2,3-9H3,(H2,39,40,43).
What are the key properties of 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one?
6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 606.85 g/mol, XLogP of 7.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-ylamino]-3-[2-[3-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]prop-1-en-2-yloxy]ethyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 146518059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).