[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone

C19H27N3O3 — CID 56743421

IUPAC[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
SMILESCC(C)C[C@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)CC[C@@]1(C)O
InChIInChI=1S/C19H27N3O3/c1-14(2)10-15-11-22(8-6-19(15,3)24)18(23)17-5-4-16(25-17)12-21-9-7-20-13-21/h4-5,7,9,13-15,24H,6,8,10-12H2,1-3H3/t15-,19+/m0/s1
InChIKeyNTZGZSIDYZKNDJ-HNAYVOBHSA-N
MW345.44 g/mol
LogP2.78
Rot. Bonds5

About [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone

[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone (PubChem CID 56743421) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
PubChem CID56743421
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
SMILESCC(C)C[C@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)CC[C@@]1(C)O
InChIInChI=1S/C19H27N3O3/c1-14(2)10-15-11-22(8-6-19(15,3)24)18(23)17-5-4-16(25-17)12-21-9-7-20-13-21/h4-5,7,9,13-15,24H,6,8,10-12H2,1-3H3/t15-,19+/m0/s1
InChIKeyNTZGZSIDYZKNDJ-HNAYVOBHSA-N
XLogP2.78
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]morpholine-2-carboxylic acid
CID 56894255
3-[(3S,4R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72913156
3-[6-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 154579685
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70761131
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 118761331
3-[(3R)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]benzoic acid
CID 97207996
[3-[4-ethyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 46956659
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70763384
[5-(imidazol-1-ylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70746608
N-[1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-(1-methoxycyclopropyl)azetidin-3-yl]benzamide
CID 155881053
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70734291
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone (CID 56743421) is [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone is CC(C)C[C@H]1CN(C(=O)c2ccc(Cn3ccnc3)o2)CC[C@@]1(C)O.
What is the InChIKey of [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is NTZGZSIDYZKNDJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)10-15-11-22(8-6-19(15,3)24)18(23)17-5-4-16(25-17)12-21-9-7-20-13-21/h4-5,7,9,13-15,24H,6,8,10-12H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone?
[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 345.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 56743421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).