2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate

C34H50N4O6 — CID 164768891

IUPAC2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CN=C=O)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C34H50N4O6/c1-23-26(8-9-44-30(42)11-25-14-32(4,5)18-34(7,16-25)20-43-21-35)27(40)12-28(37-23)38-29(41)10-24-13-31(2,3)17-33(6,15-24)19-36-22-39/h12,24-25H,8-11,13-20H2,1-7H3,(H2,37,38,40,41)
InChIKeyPFALIOYXIQUOGM-UHFFFAOYSA-N
MW610.80 g/mol
LogP5.99
Rot. Bonds12

About 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate

2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 164768891) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate
PubChem CID164768891
Molecular FormulaC34H50N4O6
Molecular Weight610.80 g/mol
Exact Mass610.37
IUPAC Name2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate
SMILESCc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CN=C=O)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C34H50N4O6/c1-23-26(8-9-44-30(42)11-25-14-32(4,5)18-34(7,16-25)20-43-21-35)27(40)12-28(37-23)38-29(41)10-24-13-31(2,3)17-33(6,15-24)19-36-22-39/h12,24-25H,8-11,13-20H2,1-7H3,(H2,37,38,40,41)
InChIKeyPFALIOYXIQUOGM-UHFFFAOYSA-N
XLogP5.99
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate (CID 164768891) is 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate is Cc1[nH]c(NC(=O)CC2CC(C)(C)CC(C)(CN=C=O)C2)cc(=O)c1CCOC(=O)CC1CC(C)(C)CC(C)(COC#N)C1.
What is the InChIKey of 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is PFALIOYXIQUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O6/c1-23-26(8-9-44-30(42)11-25-14-32(4,5)18-34(7,16-25)20-43-21-35)27(40)12-28(37-23)38-29(41)10-24-13-31(2,3)17-33(6,15-24)19-36-22-39/h12,24-25H,8-11,13-20H2,1-7H3,(H2,37,38,40,41).
What are the key properties of 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate?
2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 610.80 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 164768891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).