(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol

C41H57N3O4 — CID 158206424

IUPAC(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol
SMILESCOCCCC[C@@](O)(c1cccc2cccnc12)[C@@H]1CCCNC1.COCCCO[C@@H](c1ccccc1C#CC1CC1)[C@@H]1CCCNC1
InChIInChI=1S/C21H29NO2.C20H28N2O2/c1-23-14-5-15-24-21(19-7-4-13-22-16-19)20-8-3-2-6-18(20)12-11-17-9-10-17;1-24-14-3-2-11-20(23,17-9-6-12-21-15-17)18-10-4-7-16-8-5-13-22-19(16)18/h2-3,6,8,17,19,21-22H,4-5,7,9-10,13-16H2,1H3;4-5,7-8,10,13,17,21,23H,2-3,6,9,11-12,14-15H2,1H3/t19-,21-;17-,20+/m11/s1
InChIKeyGBNYTAFAGRQZSZ-BVJLRWNASA-N
MW655.92 g/mol
LogP6.78
Rot. Bonds14

About (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol

(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol (PubChem CID 158206424) has the molecular formula C41H57N3O4 and a molecular weight of 655.92 g/mol. Its IUPAC name is (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol
PubChem CID158206424
Molecular FormulaC41H57N3O4
Molecular Weight655.92 g/mol
Exact Mass655.43
IUPAC Name(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol
SMILESCOCCCC[C@@](O)(c1cccc2cccnc12)[C@@H]1CCCNC1.COCCCO[C@@H](c1ccccc1C#CC1CC1)[C@@H]1CCCNC1
InChIInChI=1S/C21H29NO2.C20H28N2O2/c1-23-14-5-15-24-21(19-7-4-13-22-16-19)20-8-3-2-6-18(20)12-11-17-9-10-17;1-24-14-3-2-11-20(23,17-9-6-12-21-15-17)18-10-4-7-16-8-5-13-22-19(16)18/h2-3,6,8,17,19,21-22H,4-5,7,9-10,13-16H2,1H3;4-5,7-8,10,13,17,21,23H,2-3,6,9,11-12,14-15H2,1H3/t19-,21-;17-,20+/m11/s1
InChIKeyGBNYTAFAGRQZSZ-BVJLRWNASA-N
XLogP6.78
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol with MolForge

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Related Compounds

3-[4-methoxybutoxy(phenyl)methyl]piperidine;4-methoxy-1-phenyl-1-piperidin-3-ylbutan-1-ol
CID 69470017
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013
1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 68849093
(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
CID 68992484
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913
(1S)-5-methoxy-1-piperidin-3-yl-1-(2-trimethylsilyl-1-benzothiophen-4-yl)pentan-1-ol
CID 67189286
3-[(R)-3-methoxypropoxy-(2-phenylphenyl)methyl]piperidine
CID 67193405
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
3-[(R)-3-methoxypropoxy-(2-prop-2-enylphenyl)methyl]piperidine
CID 67191204
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol?
The IUPAC name of (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol (CID 158206424) is (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol.
What is the SMILES notation for (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol?
The canonical SMILES for (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol is COCCCC[C@@](O)(c1cccc2cccnc12)[C@@H]1CCCNC1.COCCCO[C@@H](c1ccccc1C#CC1CC1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol?
The InChIKey is GBNYTAFAGRQZSZ-BVJLRWNASA-N. The full InChI is InChI=1S/C21H29NO2.C20H28N2O2/c1-23-14-5-15-24-21(19-7-4-13-22-16-19)20-8-3-2-6-18(20)12-11-17-9-10-17;1-24-14-3-2-11-20(23,17-9-6-12-21-15-17)18-10-4-7-16-8-5-13-22-19(16)18/h2-3,6,8,17,19,21-22H,4-5,7,9-10,13-16H2,1H3;4-5,7-8,10,13,17,21,23H,2-3,6,9,11-12,14-15H2,1H3/t19-,21-;17-,20+/m11/s1.
What are the key properties of (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol?
(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol has a molecular weight of 655.92 g/mol, XLogP of 6.78, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine;(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-quinolin-8-ylpentan-1-ol is sourced from PubChem (CID 158206424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).