[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

C23H38N4O — CID 133128512

IUPAC[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@@H]1CN1CCCCCC1
InChIInChI=1S/C23H38N4O/c28-18-22-17-27(16-21(22)15-26-10-6-1-2-7-11-26)14-19-12-24-23(25-13-19)20-8-4-3-5-9-20/h12-13,20-22,28H,1-11,14-18H2/t21-,22-/m0/s1
InChIKeyXOUAYLZOBWJGPZ-VXKWHMMOSA-N
MW386.58 g/mol
LogP3.44
Rot. Bonds6

About [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 133128512) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID133128512
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@@H]1CN1CCCCCC1
InChIInChI=1S/C23H38N4O/c28-18-22-17-27(16-21(22)15-26-10-6-1-2-7-11-26)14-19-12-24-23(25-13-19)20-8-4-3-5-9-20/h12-13,20-22,28H,1-11,14-18H2/t21-,22-/m0/s1
InChIKeyXOUAYLZOBWJGPZ-VXKWHMMOSA-N
XLogP3.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70724361
[(3R,4R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70736905
[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
CID 99929248
[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 70726968
[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133112262
(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 133130568
2-cyclohexyl-5-[[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 99960847
[4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56882656
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010
[(3R,4R)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70782105
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 70788915

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol (CID 133128512) is [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@@H]1CN1CCCCCC1.
What is the InChIKey of [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is XOUAYLZOBWJGPZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H38N4O/c28-18-22-17-27(16-21(22)15-26-10-6-1-2-7-11-26)14-19-12-24-23(25-13-19)20-8-4-3-5-9-20/h12-13,20-22,28H,1-11,14-18H2/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 386.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(azepan-1-ylmethyl)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133128512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).