[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone

C17H29N3O4 — CID 155998373

IUPAC[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C17H29N3O4/c1-19-13-18-11-14(19)17(23)20-8-5-3-2-4-6-10-24-12-16(22)15(21)7-9-20/h11,13,15-16,21-22H,2-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyUZPMXLHJPQDZLN-JKSUJKDBSA-N
MW339.44 g/mol
LogP0.95
Rot. Bonds1

About [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone

[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 155998373) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID155998373
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C17H29N3O4/c1-19-13-18-11-14(19)17(23)20-8-5-3-2-4-6-10-24-12-16(22)15(21)7-9-20/h11,13,15-16,21-22H,2-10,12H2,1H3/t15-,16+/m0/s1
InChIKeyUZPMXLHJPQDZLN-JKSUJKDBSA-N
XLogP0.95
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 155998371
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-pyridin-4-ylmethanone
CID 155998363
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155998395
1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 103510374
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151
methyl 1-(3-methylimidazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 103511730
1,4-diazepan-1-yl-(3-methylimidazol-4-yl)methanone
CID 83883938
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
[3-(aminomethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510238
[(3R)-3-aminopyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511639
1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone
CID 155998358
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone (CID 155998373) is [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is UZPMXLHJPQDZLN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-19-13-18-11-14(19)17(23)20-8-5-3-2-4-6-10-24-12-16(22)15(21)7-9-20/h11,13,15-16,21-22H,2-10,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone?
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 155998373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).