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

C18H31N3O4 — CID 155998395

IUPAC[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C18H31N3O4/c1-14-15(12-20(2)19-14)18(24)21-9-6-4-3-5-7-11-25-13-17(23)16(22)8-10-21/h12,16-17,22-23H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyVRBIIHNSRUEDRC-DLBZAZTESA-N
MW353.46 g/mol
LogP1.26
Rot. Bonds1

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

[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 155998395) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID155998395
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C18H31N3O4/c1-14-15(12-20(2)19-14)18(24)21-9-6-4-3-5-7-11-25-13-17(23)16(22)8-10-21/h12,16-17,22-23H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyVRBIIHNSRUEDRC-DLBZAZTESA-N
XLogP1.26
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.26
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]-(3-methylimidazol-4-yl)methanone
CID 155998373
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-pyridin-4-ylmethanone
CID 155998363
(1,3-dimethylpyrazol-4-yl)-(oxan-3-yl)methanone
CID 107138570
(3S)-N-cyclopentyl-1-(1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 92633358
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124970749
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
5-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradecane-7-carbonyl]-1H-pyridin-2-one
CID 155998389
(4-chloro-3-methylpiperidin-1-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802438
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 99716446

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 155998395) is [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=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]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is VRBIIHNSRUEDRC-DLBZAZTESA-N. The full InChI is InChI=1S/C18H31N3O4/c1-14-15(12-20(2)19-14)18(24)21-9-6-4-3-5-7-11-25-13-17(23)16(22)8-10-21/h12,16-17,22-23H,3-11,13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 353.46 g/mol, XLogP of 1.26, 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]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 155998395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).