1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol

C34H47NO — CID 11271693

IUPAC1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESCCCCCCCCCCC[C@@H]1CCC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C34H47NO/c1-3-4-5-6-7-8-9-10-14-22-30-23-17-18-27(2)35(30)34(29-20-12-11-13-21-29)33-31-24-16-15-19-28(31)25-26-32(33)36/h11-13,15-16,19-21,24-27,30,34,36H,3-10,14,17-18,22-23H2,1-2H3/t27-,30+,34-/m0/s1
InChIKeyCBGXLZXSEQZOLO-UFZHQWOOSA-N
MW485.76 g/mol
LogP9.80
Rot. Bonds13

About 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol

1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol (PubChem CID 11271693) has the molecular formula C34H47NO and a molecular weight of 485.76 g/mol. Its IUPAC name is 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
PubChem CID11271693
Molecular FormulaC34H47NO
Molecular Weight485.76 g/mol
Exact Mass485.37
IUPAC Name1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESCCCCCCCCCCC[C@@H]1CCC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C34H47NO/c1-3-4-5-6-7-8-9-10-14-22-30-23-17-18-27(2)35(30)34(29-20-12-11-13-21-29)33-31-24-16-15-19-28(31)25-26-32(33)36/h11-13,15-16,19-21,24-27,30,34,36H,3-10,14,17-18,22-23H2,1-2H3/t27-,30+,34-/m0/s1
InChIKeyCBGXLZXSEQZOLO-UFZHQWOOSA-N
XLogP9.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol (CID 11271693) is 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol is CCCCCCCCCCC[C@@H]1CCC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
The InChIKey is CBGXLZXSEQZOLO-UFZHQWOOSA-N. The full InChI is InChI=1S/C34H47NO/c1-3-4-5-6-7-8-9-10-14-22-30-23-17-18-27(2)35(30)34(29-20-12-11-13-21-29)33-31-24-16-15-19-28(31)25-26-32(33)36/h11-13,15-16,19-21,24-27,30,34,36H,3-10,14,17-18,22-23H2,1-2H3/t27-,30+,34-/m0/s1.
What are the key properties of 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol?
1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol has a molecular weight of 485.76 g/mol, XLogP of 9.80, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S,6R)-2-methyl-6-undecylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol is sourced from PubChem (CID 11271693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).