8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane

C20H26ClN3O — CID 167426705

IUPAC8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCC(C#Cc2cnc(Cl)cc2N2CCC3(CCCO3)CC2)C1
InChIInChI=1S/C20H26ClN3O/c1-23-9-5-16(15-23)3-4-17-14-22-19(21)13-18(17)24-10-7-20(8-11-24)6-2-12-25-20/h13-14,16H,2,5-12,15H2,1H3
InChIKeyHWNWQFKDADMENE-UHFFFAOYSA-N
MW359.90 g/mol
LogP3.19
Rot. Bonds1

About 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane

8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 167426705) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID167426705
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
SMILESCN1CCC(C#Cc2cnc(Cl)cc2N2CCC3(CCCO3)CC2)C1
InChIInChI=1S/C20H26ClN3O/c1-23-9-5-16(15-23)3-4-17-14-22-19(21)13-18(17)24-10-7-20(8-11-24)6-2-12-25-20/h13-14,16H,2,5-12,15H2,1H3
InChIKeyHWNWQFKDADMENE-UHFFFAOYSA-N
XLogP3.19
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
CID 167427022
2-chloro-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine
CID 167427356
[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427251
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220
3-[2-chloro-5-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167427118
3-[2-chloro-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 167426882
[1-[2-chloro-5-[2-(4-methyloxan-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427365
[1-[2-chloro-5-[2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426743
2-chloro-4-fluoro-5-[2-(1-methylsulfonylpyrrolidin-3-yl)ethynyl]pyridine
CID 167426901
[1-[2-chloro-5-[2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167426800
8-(2-methylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 142088748
8-[2-methyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decane
CID 167743997

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (CID 167426705) is 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is CN1CCC(C#Cc2cnc(Cl)cc2N2CCC3(CCCO3)CC2)C1.
What is the InChIKey of 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is HWNWQFKDADMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-23-9-5-16(15-23)3-4-17-14-22-19(21)13-18(17)24-10-7-20(8-11-24)6-2-12-25-20/h13-14,16H,2,5-12,15H2,1H3.
What are the key properties of 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 359.90 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 167426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).