1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine

C28H35N3O — CID 162668827

IUPAC1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccnc3ccccc23)C(C)(C)C1
InChIInChI=1S/C28H35N3O/c1-4-16-31-19-27(32-20-22-10-6-5-7-11-22)25(28(2,3)21-31)18-29-17-23-14-15-30-26-13-9-8-12-24(23)26/h4-15,25,27,29H,1,16-21H2,2-3H3/t25-,27-/m1/s1
InChIKeySGMKQJNXNCMIMT-XNMGPUDCSA-N
MW429.61 g/mol
LogP5.05
Rot. Bonds9

About 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine

1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine (PubChem CID 162668827) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine
PubChem CID162668827
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccnc3ccccc23)C(C)(C)C1
InChIInChI=1S/C28H35N3O/c1-4-16-31-19-27(32-20-22-10-6-5-7-11-22)25(28(2,3)21-31)18-29-17-23-14-15-30-26-13-9-8-12-24(23)26/h4-15,25,27,29H,1,16-21H2,2-3H3/t25-,27-/m1/s1
InChIKeySGMKQJNXNCMIMT-XNMGPUDCSA-N
XLogP5.05
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-morpholino-6-(quinolin-8-yl)-4H-pyran-4-one
CID 16204049
2'-(1H-indol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789983
(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534
3-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10552447
3-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10599113
6-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10624311
6-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10717844
2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-ylmethyl]-quinoline
CID 10789128
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
CID 10948504
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891365
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
CID 11921401

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine?
The IUPAC name of 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine (CID 162668827) is 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine?
The canonical SMILES for 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccnc3ccccc23)C(C)(C)C1.
What is the InChIKey of 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine?
The InChIKey is SGMKQJNXNCMIMT-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H35N3O/c1-4-16-31-19-27(32-20-22-10-6-5-7-11-22)25(28(2,3)21-31)18-29-17-23-14-15-30-26-13-9-8-12-24(23)26/h4-15,25,27,29H,1,16-21H2,2-3H3/t25-,27-/m1/s1.
What are the key properties of 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine?
1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine has a molecular weight of 429.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-4-ylmethyl)methanamine is sourced from PubChem (CID 162668827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).