2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C29H35N3O4 — CID 158033827

IUPAC2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H35N3O4/c1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28/h1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31)/t19?,24-,25+,28+,29-
InChIKeyHJBNINCUNWVKIK-TYKHGIDNSA-N
MW489.62 g/mol
LogP3.95
Rot. Bonds5

About 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158033827) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
PubChem CID158033827
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
SMILESC#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C29H35N3O4/c1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28/h1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31)/t19?,24-,25+,28+,29-
InChIKeyHJBNINCUNWVKIK-TYKHGIDNSA-N
XLogP3.95
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone with MolForge

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Related Compounds

N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
5-cyano-N-[2-(cyclohexen-1-yl)-6-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666482
Zze7Y6QA4R
CID 86271513
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271698
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 118670492
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 155922403
5-cyano-N-[6-(6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl)-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68967750
N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 57666460
N-[2-(cyclohexen-1-yl)-6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 57666494
N-[6-[(2S,6R)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-ethynyl-1H-imidazole-2-carboxamide
CID 57666501

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The IUPAC name of 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158033827) is 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.
What is the SMILES notation for 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The canonical SMILES for 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@H](O)[C@@H]4O)nc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
The InChIKey is HJBNINCUNWVKIK-TYKHGIDNSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-6-20-16-30-26(31-20)22(33)13-18-7-8-21(32-23(18)17-9-11-27(2,3)12-10-17)19-14-28(4)24(34)25(35)29(5,15-19)36-28/h1,7-9,16,19,24-25,34-35H,10-15H2,2-5H3,(H,30,31)/t19?,24-,25+,28+,29-.
What are the key properties of 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?
2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 489.62 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158033827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).