(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

C19H29N3O2 — CID 91836246

IUPAC(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C([C@H](O)C1CCCCC1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H29N3O2/c23-18(17-7-2-1-3-8-17)19(24)22-11-5-10-21(12-13-22)15-16-6-4-9-20-14-16/h4,6,9,14,17-18,23H,1-3,5,7-8,10-13,15H2/t18-/m1/s1
InChIKeyDPTMOQRTQQHAER-GOSISDBHSA-N
MW331.46 g/mol
LogP2.06
Rot. Bonds4

About (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 91836246) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID91836246
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C([C@H](O)C1CCCCC1)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H29N3O2/c23-18(17-7-2-1-3-8-17)19(24)22-11-5-10-21(12-13-22)15-16-6-4-9-20-14-16/h4,6,9,14,17-18,23H,1-3,5,7-8,10-13,15H2/t18-/m1/s1
InChIKeyDPTMOQRTQQHAER-GOSISDBHSA-N
XLogP2.06
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
1-cyclohexyl-1-hydroxy-3-pyridin-3-ylpropan-2-one
CID 103457420
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 91836246) is (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C([C@H](O)C1CCCCC1)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DPTMOQRTQQHAER-GOSISDBHSA-N. The full InChI is InChI=1S/C19H29N3O2/c23-18(17-7-2-1-3-8-17)19(24)22-11-5-10-21(12-13-22)15-16-6-4-9-20-14-16/h4,6,9,14,17-18,23H,1-3,5,7-8,10-13,15H2/t18-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91836246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).