1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol

C26H27NO — CID 53242721

IUPAC1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESC=CC[C@@H]1CC[C@H](C=C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H27NO/c1-3-10-22-17-16-21(4-2)27(22)26(20-12-6-5-7-13-20)25-23-14-9-8-11-19(23)15-18-24(25)28/h3-9,11-15,18,21-22,26,28H,1-2,10,16-17H2/t21-,22+,26-/m0/s1
InChIKeyUJRVUMAUBDQYHT-VRUMLPLGSA-N
MW369.51 g/mol
LogP6.23
Rot. Bonds6

About 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol

1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol (PubChem CID 53242721) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol
PubChem CID53242721
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESC=CC[C@@H]1CC[C@H](C=C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H27NO/c1-3-10-22-17-16-21(4-2)27(22)26(20-12-6-5-7-13-20)25-23-14-9-8-11-19(23)15-18-24(25)28/h3-9,11-15,18,21-22,26,28H,1-2,10,16-17H2/t21-,22+,26-/m0/s1
InChIKeyUJRVUMAUBDQYHT-VRUMLPLGSA-N
XLogP6.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.23
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-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol (CID 53242721) is 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol is C=CC[C@@H]1CC[C@H](C=C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The InChIKey is UJRVUMAUBDQYHT-VRUMLPLGSA-N. The full InChI is InChI=1S/C26H27NO/c1-3-10-22-17-16-21(4-2)27(22)26(20-12-6-5-7-13-20)25-23-14-9-8-11-19(23)15-18-24(25)28/h3-9,11-15,18,21-22,26,28H,1-2,10,16-17H2/t21-,22+,26-/m0/s1.
What are the key properties of 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol?
1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol has a molecular weight of 369.51 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2R,5S)-2-ethenyl-5-prop-2-enylpyrrolidin-1-yl]-phenylmethyl]naphthalen-2-ol is sourced from PubChem (CID 53242721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).