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

C32H33N3O7 — CID 127046671

IUPACbenzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3ccccc3)nn1)CC2
InChIInChI=1S/C32H33N3O7/c1-38-27-14-12-23-24(17-26(27)36)25(13-10-21-16-28(39-2)31(40-3)32(41-4)30(21)23)35-18-22(33-34-35)11-15-29(37)42-19-20-8-6-5-7-9-20/h5-9,12,14,16-18,25H,10-11,13,15,19H2,1-4H3/t25-/m0/s1
InChIKeyUOSJECABIQMGNZ-VWLOTQADSA-N
MW571.63 g/mol
LogP4.55
Rot. Bonds10

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

benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (PubChem CID 127046671) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
PubChem CID127046671
Molecular FormulaC32H33N3O7
Molecular Weight571.63 g/mol
Exact Mass571.23
IUPAC Namebenzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3ccccc3)nn1)CC2
InChIInChI=1S/C32H33N3O7/c1-38-27-14-12-23-24(17-26(27)36)25(13-10-21-16-28(39-2)31(40-3)32(41-4)30(21)23)35-18-22(33-34-35)11-15-29(37)42-19-20-8-6-5-7-9-20/h5-9,12,14,16-18,25H,10-11,13,15,19H2,1-4H3/t25-/m0/s1
InChIKeyUOSJECABIQMGNZ-VWLOTQADSA-N
XLogP4.55
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The IUPAC name of benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (CID 127046671) is benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.
What is the SMILES notation for benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The canonical SMILES for benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3ccccc3)nn1)CC2.
What is the InChIKey of benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
The InChIKey is UOSJECABIQMGNZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33N3O7/c1-38-27-14-12-23-24(17-26(27)36)25(13-10-21-16-28(39-2)31(40-3)32(41-4)30(21)23)35-18-22(33-34-35)11-15-29(37)42-19-20-8-6-5-7-9-20/h5-9,12,14,16-18,25H,10-11,13,15,19H2,1-4H3/t25-/m0/s1.
What are the key properties of benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?
benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate has a molecular weight of 571.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is sourced from PubChem (CID 127046671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).