N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

C29H39N3O4 — CID 130349447

IUPACN-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc([C@@]3(O)C[C@@]4(C)O[C@@](C)(C3)[C@H](C)[C@@H]4O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H39N3O4/c1-17-14-30-24(31-17)25(34)32-22-8-7-20(13-21(22)19-9-11-26(3,4)12-10-19)29(35)15-27(5)18(2)23(33)28(6,16-29)36-27/h7-9,13-14,18,23,33,35H,10-12,15-16H2,1-6H3,(H,30,31)(H,32,34)/t18-,23+,27+,28-,29+/m1/s1
InChIKeyHLDQLFBYNUEQCV-UGWXCAJUSA-N
MW493.65 g/mol
LogP5.09
Rot. Bonds4

About N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide

N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 130349447) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID130349447
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC NameN-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc([C@@]3(O)C[C@@]4(C)O[C@@](C)(C3)[C@H](C)[C@@H]4O)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H39N3O4/c1-17-14-30-24(31-17)25(34)32-22-8-7-20(13-21(22)19-9-11-26(3,4)12-10-19)29(35)15-27(5)18(2)23(33)28(6,16-29)36-27/h7-9,13-14,18,23,33,35H,10-12,15-16H2,1-6H3,(H,30,31)(H,32,34)/t18-,23+,27+,28-,29+/m1/s1
InChIKeyHLDQLFBYNUEQCV-UGWXCAJUSA-N
XLogP5.09
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 130349447) is N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc([C@@]3(O)C[C@@]4(C)O[C@@](C)(C3)[C@H](C)[C@@H]4O)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is HLDQLFBYNUEQCV-UGWXCAJUSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-17-14-30-24(31-17)25(34)32-22-8-7-20(13-21(22)19-9-11-26(3,4)12-10-19)29(35)15-27(5)18(2)23(33)28(6,16-29)36-27/h7-9,13-14,18,23,33,35H,10-12,15-16H2,1-6H3,(H,30,31)(H,32,34)/t18-,23+,27+,28-,29+/m1/s1.
What are the key properties of N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 5.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3S,5R,6S,7R)-3,6-dihydroxy-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 130349447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).