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

C28H35N3O — CID 162662141

IUPAC1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccc3ccccc3n2)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)18-29-17-24-15-14-23-12-8-9-13-26(23)30-24/h4-15,25,27,29H,1,16-21H2,2-3H3/t25-,27-/m1/s1
InChIKeyQYIYQSWKTFFFNV-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-2-ylmethyl)methanamine

1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine (PubChem CID 162662141) 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-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine
PubChem CID162662141
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-2-ylmethyl)methanamine
SMILESC=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccc3ccccc3n2)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)18-29-17-24-15-14-23-12-8-9-13-26(23)30-24/h4-15,25,27,29H,1,16-21H2,2-3H3/t25-,27-/m1/s1
InChIKeyQYIYQSWKTFFFNV-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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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-2-ylmethyl)methanamine?
The IUPAC name of 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine (CID 162662141) is 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-ylmethyl)methanamine is C=CCN1C[C@@H](OCc2ccccc2)[C@@H](CNCc2ccc3ccccc3n2)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-2-ylmethyl)methanamine?
The InChIKey is QYIYQSWKTFFFNV-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)18-29-17-24-15-14-23-12-8-9-13-26(23)30-24/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-2-ylmethyl)methanamine?
1-[(4R,5S)-3,3-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidin-4-yl]-N-(quinolin-2-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-2-ylmethyl)methanamine is sourced from PubChem (CID 162662141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).