[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C29H34N4O2 — CID 162137663

IUPAC[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cn1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H34N4O2/c34-28(24-6-2-1-3-7-24)25-11-9-22(19-25)18-23-10-12-27(31-20-23)29(35)33-16-14-32(15-17-33)21-26-8-4-5-13-30-26/h1-8,10,12-13,20,22,25,28,34H,9,11,14-19,21H2/t22?,25-,28+/m0/s1
InChIKeyZJMSRKFCYSRNOU-LPQIQNIRSA-N
MW470.62 g/mol
LogP4.13
Rot. Bonds7

About [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 162137663) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID162137663
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cn1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H34N4O2/c34-28(24-6-2-1-3-7-24)25-11-9-22(19-25)18-23-10-12-27(31-20-23)29(35)33-16-14-32(15-17-33)21-26-8-4-5-13-30-26/h1-8,10,12-13,20,22,25,28,34H,9,11,14-19,21H2/t22?,25-,28+/m0/s1
InChIKeyZJMSRKFCYSRNOU-LPQIQNIRSA-N
XLogP4.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

phenyl-[1-(pyridin-2-ylmethyl)piperidin-4-yl]methanol
CID 110906747
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031
N-[(2R)-1-cyclopropylpropan-2-yl]-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 99714063
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 56785827
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
1-(4-benzylpiperazin-1-yl)-2-phenyl-3-pyridin-2-ylpropan-1-one
CID 110411945

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 162137663) is [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)C2)cn1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ZJMSRKFCYSRNOU-LPQIQNIRSA-N. The full InChI is InChI=1S/C29H34N4O2/c34-28(24-6-2-1-3-7-24)25-11-9-22(19-25)18-23-10-12-27(31-20-23)29(35)33-16-14-32(15-17-33)21-26-8-4-5-13-30-26/h1-8,10,12-13,20,22,25,28,34H,9,11,14-19,21H2/t22?,25-,28+/m0/s1.
What are the key properties of [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-2-pyridinyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162137663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).