benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate

C34H37N3O7 — CID 127046672

IUPACbenzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCCCC(=O)OCc3ccccc3)nn1)CC2
InChIInChI=1S/C34H37N3O7/c1-40-29-17-15-25-26(19-28(29)38)27(16-14-23-18-30(41-2)33(42-3)34(43-4)32(23)25)37-20-24(35-36-37)12-8-9-13-31(39)44-21-22-10-6-5-7-11-22/h5-7,10-11,15,17-20,27H,8-9,12-14,16,21H2,1-4H3/t27-/m0/s1
InChIKeyDJRZIRZEUFDVBE-MHZLTWQESA-N
MW599.68 g/mol
LogP5.33
Rot. Bonds12

About benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate

benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate (PubChem CID 127046672) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate
PubChem CID127046672
Molecular FormulaC34H37N3O7
Molecular Weight599.68 g/mol
Exact Mass599.26
IUPAC Namebenzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCCCC(=O)OCc3ccccc3)nn1)CC2
InChIInChI=1S/C34H37N3O7/c1-40-29-17-15-25-26(19-28(29)38)27(16-14-23-18-30(41-2)33(42-3)34(43-4)32(23)25)37-20-24(35-36-37)12-8-9-13-31(39)44-21-22-10-6-5-7-11-22/h5-7,10-11,15,17-20,27H,8-9,12-14,16,21H2,1-4H3/t27-/m0/s1
InChIKeyDJRZIRZEUFDVBE-MHZLTWQESA-N
XLogP5.33
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate?
The IUPAC name of benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate (CID 127046672) is benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate.
What is the SMILES notation for benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate?
The canonical SMILES for benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCCCC(=O)OCc3ccccc3)nn1)CC2.
What is the InChIKey of benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate?
The InChIKey is DJRZIRZEUFDVBE-MHZLTWQESA-N. The full InChI is InChI=1S/C34H37N3O7/c1-40-29-17-15-25-26(19-28(29)38)27(16-14-23-18-30(41-2)33(42-3)34(43-4)32(23)25)37-20-24(35-36-37)12-8-9-13-31(39)44-21-22-10-6-5-7-11-22/h5-7,10-11,15,17-20,27H,8-9,12-14,16,21H2,1-4H3/t27-/m0/s1.
What are the key properties of benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate?
benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate has a molecular weight of 599.68 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]pentanoate is sourced from PubChem (CID 127046672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).