N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

C26H36N4O3 — CID 90463351

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C26H36N4O3/c1-24(2)10-8-17(9-11-24)21-20(30-23(32)22-27-12-13-28-22)7-6-19(29-21)18-14-25(3,4)33-26(5,15-18)16-31/h6-8,12-13,18,31H,9-11,14-16H2,1-5H3,(H,27,28)(H,30,32)
InChIKeyAQNBCGYCUMOBDR-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.07
Rot. Bonds5

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 90463351) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID90463351
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C26H36N4O3/c1-24(2)10-8-17(9-11-24)21-20(30-23(32)22-27-12-13-28-22)7-6-19(29-21)18-14-25(3,4)33-26(5,15-18)16-31/h6-8,12-13,18,31H,9-11,14-16H2,1-5H3,(H,27,28)(H,30,32)
InChIKeyAQNBCGYCUMOBDR-UHFFFAOYSA-N
XLogP5.07
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 90463351) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2NC(=O)c2ncc[nH]2)CC1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is AQNBCGYCUMOBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-24(2)10-8-17(9-11-24)21-20(30-23(32)22-27-12-13-28-22)7-6-19(29-21)18-14-25(3,4)33-26(5,15-18)16-31/h6-8,12-13,18,31H,9-11,14-16H2,1-5H3,(H,27,28)(H,30,32).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 90463351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).