[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C19H26ClN3O — CID 167426826

IUPAC[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCN1CCC(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)C1
InChIInChI=1S/C19H26ClN3O/c1-19(14-24)6-9-23(10-7-19)17-11-18(20)21-12-16(17)4-3-15-5-8-22(2)13-15/h11-12,15,24H,5-10,13-14H2,1-2H3
InChIKeyIZALKYWTCYYMGY-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.64
Rot. Bonds2

About [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167426826) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167426826
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCN1CCC(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)C1
InChIInChI=1S/C19H26ClN3O/c1-19(14-24)6-9-23(10-7-19)17-11-18(20)21-12-16(17)4-3-15-5-8-22(2)13-15/h11-12,15,24H,5-10,13-14H2,1-2H3
InChIKeyIZALKYWTCYYMGY-UHFFFAOYSA-N
XLogP2.64
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167426826) is [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CN1CCC(C#Cc2cnc(Cl)cc2N2CCC(C)(CO)CC2)C1.
What is the InChIKey of [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is IZALKYWTCYYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-19(14-24)6-9-23(10-7-19)17-11-18(20)21-12-16(17)4-3-15-5-8-22(2)13-15/h11-12,15,24H,5-10,13-14H2,1-2H3.
What are the key properties of [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 347.89 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-(1-methylpyrrolidin-3-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167426826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).