methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate

C29H42N2O4 — CID 22877956

IUPACmethyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate
SMILESCCCN(CCCCCCNCCc1ccc(C(=O)OC)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C29H42N2O4/c1-3-19-31(25-13-14-26-24(21-25)12-15-27(32)28(26)33)20-7-5-4-6-17-30-18-16-22-8-10-23(11-9-22)29(34)35-2/h8-12,15,25,30,32-33H,3-7,13-14,16-21H2,1-2H3/t25-/m0/s1
InChIKeyPAVJQKRRGHAVNA-VWLOTQADSA-N
MW482.67 g/mol
LogP4.85
Rot. Bonds14

About methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate

methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate (PubChem CID 22877956) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate
PubChem CID22877956
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Namemethyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate
SMILESCCCN(CCCCCCNCCc1ccc(C(=O)OC)cc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C29H42N2O4/c1-3-19-31(25-13-14-26-24(21-25)12-15-27(32)28(26)33)20-7-5-4-6-17-30-18-16-22-8-10-23(11-9-22)29(34)35-2/h8-12,15,25,30,32-33H,3-7,13-14,16-21H2,1-2H3/t25-/m0/s1
InChIKeyPAVJQKRRGHAVNA-VWLOTQADSA-N
XLogP4.85
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate (CID 22877956) is methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate is CCCN(CCCCCCNCCc1ccc(C(=O)OC)cc1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate?
The InChIKey is PAVJQKRRGHAVNA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-3-19-31(25-13-14-26-24(21-25)12-15-27(32)28(26)33)20-7-5-4-6-17-30-18-16-22-8-10-23(11-9-22)29(34)35-2/h8-12,15,25,30,32-33H,3-7,13-14,16-21H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate?
methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate has a molecular weight of 482.67 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate is sourced from PubChem (CID 22877956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).