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

C35H50N2O — CID 102211838

IUPAC1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESCCCCCCCCCCCCC[C@@H]1CNC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C35H50N2O/c1-3-4-5-6-7-8-9-10-11-12-16-22-31-27-36-26-28(2)37(31)35(30-20-14-13-15-21-30)34-32-23-18-17-19-29(32)24-25-33(34)38/h13-15,17-21,23-25,28,31,35-36,38H,3-12,16,22,26-27H2,1-2H3/t28-,31+,35-/m0/s1
InChIKeyYSJANQMFZFUNTP-NLTSOJRXSA-N
MW514.80 g/mol
LogP9.00
Rot. Bonds15

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

1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol (PubChem CID 102211838) has the molecular formula C35H50N2O and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol
PubChem CID102211838
Molecular FormulaC35H50N2O
Molecular Weight514.80 g/mol
Exact Mass514.39
IUPAC Name1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol
SMILESCCCCCCCCCCCCC[C@@H]1CNC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C35H50N2O/c1-3-4-5-6-7-8-9-10-11-12-16-22-31-27-36-26-28(2)37(31)35(30-20-14-13-15-21-30)34-32-23-18-17-19-29(32)24-25-33(34)38/h13-15,17-21,23-25,28,31,35-36,38H,3-12,16,22,26-27H2,1-2H3/t28-,31+,35-/m0/s1
InChIKeyYSJANQMFZFUNTP-NLTSOJRXSA-N
XLogP9.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol?
The IUPAC name of 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol (CID 102211838) is 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol is CCCCCCCCCCCCC[C@@H]1CNC[C@H](C)N1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol?
The InChIKey is YSJANQMFZFUNTP-NLTSOJRXSA-N. The full InChI is InChI=1S/C35H50N2O/c1-3-4-5-6-7-8-9-10-11-12-16-22-31-27-36-26-28(2)37(31)35(30-20-14-13-15-21-30)34-32-23-18-17-19-29(32)24-25-33(34)38/h13-15,17-21,23-25,28,31,35-36,38H,3-12,16,22,26-27H2,1-2H3/t28-,31+,35-/m0/s1.
What are the key properties of 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol?
1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol has a molecular weight of 514.80 g/mol, XLogP of 9.00, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S,6R)-2-methyl-6-tridecylpiperazin-1-yl]-phenylmethyl]naphthalen-2-ol is sourced from PubChem (CID 102211838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).