ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol

C23H41N3O3 — CID 142364853

IUPACethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
SMILESCC.CC.CC.COC1CC(OC2CCN(c3ccnc(C#CCO)n3)CC2)C1
InChIInChI=1S/C17H23N3O3.3C2H6/c1-22-14-11-15(12-14)23-13-5-8-20(9-6-13)17-4-7-18-16(19-17)3-2-10-21;3*1-2/h4,7,13-15,21H,5-6,8-12H2,1H3;3*1-2H3
InChIKeyATUOLOGTSNGHCR-UHFFFAOYSA-N
MW407.60 g/mol
LogP4.06
Rot. Bonds4

About ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol

ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol (PubChem CID 142364853) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Nameethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
PubChem CID142364853
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Nameethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
SMILESCC.CC.CC.COC1CC(OC2CCN(c3ccnc(C#CCO)n3)CC2)C1
InChIInChI=1S/C17H23N3O3.3C2H6/c1-22-14-11-15(12-14)23-13-5-8-20(9-6-13)17-4-7-18-16(19-17)3-2-10-21;3*1-2/h4,7,13-15,21H,5-6,8-12H2,1H3;3*1-2H3
InChIKeyATUOLOGTSNGHCR-UHFFFAOYSA-N
XLogP4.06
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol
CID 142364854
ethane;4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)pyridine;methoxymethane;propane
CID 142365216
4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine
CID 166654029
[4-(4-methoxypiperidin-1-yl)pyrimidin-2-yl]methanamine
CID 121204980
4-(4-methoxypiperidin-1-yl)-N-propylpyrimidin-2-amine
CID 80784615
4-(3-methoxypyrrolidin-1-yl)pyrimidin-2-amine
CID 103541763
N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine
CID 170628050
[4-(4-methoxypiperidin-1-yl)-2-pyridinyl]methanol
CID 61257075
4-(4-methoxypiperidin-1-yl)pyrimidine
CID 140584286
2-[1-[2-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]oxyethanol
CID 82692303
ethane;3-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(3-methoxyprop-1-ynyl)benzonitrile
CID 153330282
4-fluoro-2-(4-methoxypiperidin-1-yl)pyridine
CID 70661184

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol?
The IUPAC name of ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol (CID 142364853) is ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol?
The canonical SMILES for ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol is CC.CC.CC.COC1CC(OC2CCN(c3ccnc(C#CCO)n3)CC2)C1.
What is the InChIKey of ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol?
The InChIKey is ATUOLOGTSNGHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.3C2H6/c1-22-14-11-15(12-14)23-13-5-8-20(9-6-13)17-4-7-18-16(19-17)3-2-10-21;3*1-2/h4,7,13-15,21H,5-6,8-12H2,1H3;3*1-2H3.
What are the key properties of ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol?
ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol has a molecular weight of 407.60 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyrimidin-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 142364853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).