(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol

C19H32N4O2 — CID 28956428

IUPAC(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCOCCc1ncc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-25-11-7-19-20-12-16(13-21-19)14-22-10-6-17(18(24)15-22)23-8-4-2-3-5-9-23/h12-13,17-18,24H,2-11,14-15H2,1H3/t17-,18-/m1/s1
InChIKeyAEWUJCFYZQEDJC-QZTJIDSGSA-N
MW348.49 g/mol
LogP1.48
Rot. Bonds6

About (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol (PubChem CID 28956428) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
PubChem CID28956428
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
SMILESCOCCc1ncc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cn1
InChIInChI=1S/C19H32N4O2/c1-25-11-7-19-20-12-16(13-21-19)14-22-10-6-17(18(24)15-22)23-8-4-2-3-5-9-23/h12-13,17-18,24H,2-11,14-15H2,1H3/t17-,18-/m1/s1
InChIKeyAEWUJCFYZQEDJC-QZTJIDSGSA-N
XLogP1.48
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
CID 25454792
N-[4-[[(3S,4S)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl]phenyl]acetamide
CID 133133229
(3R,4R)-4-(azepan-1-yl)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-ol
CID 56853466
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
1-cyclopentyl-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperazin-2-one
CID 46981106
2-[(3R)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 92611352
(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
CID 56917594
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29023638
[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70780530

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol (CID 28956428) is (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol is COCCc1ncc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cn1.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
The InChIKey is AEWUJCFYZQEDJC-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-25-11-7-19-20-12-16(13-21-19)14-22-10-6-17(18(24)15-22)23-8-4-2-3-5-9-23/h12-13,17-18,24H,2-11,14-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol has a molecular weight of 348.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 28956428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).