1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol

C26H29NO — CID 45276682

IUPAC1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESC=CCC[C@@H]1CCCCN1[C@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H29NO/c1-2-3-14-22-15-9-10-19-27(22)26(21-12-5-4-6-13-21)25-23-16-8-7-11-20(23)17-18-24(25)28/h2,4-8,11-13,16-18,22,26,28H,1,3,9-10,14-15,19H2/t22-,26-/m1/s1
InChIKeyHDTOTIWUVXDEST-ATIYNZHBSA-N
MW371.52 g/mol
LogP6.46
Rot. Bonds6

About 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol

1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol (PubChem CID 45276682) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
PubChem CID45276682
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESC=CCC[C@@H]1CCCCN1[C@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H29NO/c1-2-3-14-22-15-9-10-19-27(22)26(21-12-5-4-6-13-21)25-23-16-8-7-11-20(23)17-18-24(25)28/h2,4-8,11-13,16-18,22,26,28H,1,3,9-10,14-15,19H2/t22-,26-/m1/s1
InChIKeyHDTOTIWUVXDEST-ATIYNZHBSA-N
XLogP6.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol (CID 45276682) is 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol is C=CCC[C@@H]1CCCCN1[C@H](c1ccccc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The InChIKey is HDTOTIWUVXDEST-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29NO/c1-2-3-14-22-15-9-10-19-27(22)26(21-12-5-4-6-13-21)25-23-16-8-7-11-20(23)17-18-24(25)28/h2,4-8,11-13,16-18,22,26,28H,1,3,9-10,14-15,19H2/t22-,26-/m1/s1.
What are the key properties of 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol has a molecular weight of 371.52 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol is sourced from PubChem (CID 45276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).