N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C28H34N4O4 — CID 68966252

IUPACN-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC4(CO)CCC(CO)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O4/c1-26(2)7-5-18(6-8-26)22-11-19(20-12-27(16-33)9-10-28(13-20,17-34)36-27)3-4-23(22)32-25(35)24-30-15-21(14-29)31-24/h3-5,11,15,20,33-34H,6-10,12-13,16-17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeySVOYJTLJHABSCE-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.28
Rot. Bonds6

About N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 68966252) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID68966252
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3CC4(CO)CCC(CO)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H34N4O4/c1-26(2)7-5-18(6-8-26)22-11-19(20-12-27(16-33)9-10-28(13-20,17-34)36-27)3-4-23(22)32-25(35)24-30-15-21(14-29)31-24/h3-5,11,15,20,33-34H,6-10,12-13,16-17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeySVOYJTLJHABSCE-UHFFFAOYSA-N
XLogP4.28
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 68966252) is N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3CC4(CO)CCC(CO)(C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is SVOYJTLJHABSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-26(2)7-5-18(6-8-26)22-11-19(20-12-27(16-33)9-10-28(13-20,17-34)36-27)3-4-23(22)32-25(35)24-30-15-21(14-29)31-24/h3-5,11,15,20,33-34H,6-10,12-13,16-17H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 68966252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).