(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol

C16H28N4O3 — CID 91832209

IUPAC(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCOCCn1cncc1CN1CCCN([C@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C16H28N4O3/c1-22-8-7-20-13-17-9-14(20)10-18-3-2-4-19(6-5-18)15-11-23-12-16(15)21/h9,13,15-16,21H,2-8,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyCTIWEDZUMAPGBS-HOTGVXAUSA-N
MW324.43 g/mol
LogP-0.20
Rot. Bonds6

About (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol

(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 91832209) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID91832209
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESCOCCn1cncc1CN1CCCN([C@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C16H28N4O3/c1-22-8-7-20-13-17-9-14(20)10-18-3-2-4-19(6-5-18)15-11-23-12-16(15)21/h9,13,15-16,21H,2-8,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyCTIWEDZUMAPGBS-HOTGVXAUSA-N
XLogP-0.20
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methylphenyl)-1,4-diazepane
CID 135095673
(3aR,6aS)-2-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599274
2-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-9-oxa-2-azaspiro[5.5]undecane
CID 91833468
1-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 137343735
N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 91777901
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
3-[(4-fluorophenyl)methyl]-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]piperidine
CID 91829440
5-[[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 124753499
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 91840373
(2S)-2-(4-chlorophenyl)-4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]morpholine
CID 95550441
1-[1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 91832467
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 91832209) is (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol is COCCn1cncc1CN1CCCN([C@H]2COC[C@@H]2O)CC1.
What is the InChIKey of (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is CTIWEDZUMAPGBS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-22-8-7-20-13-17-9-14(20)10-18-3-2-4-19(6-5-18)15-11-23-12-16(15)21/h9,13,15-16,21H,2-8,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 324.43 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 91832209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).