[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate

C35H41N5O9 — CID 71699638

IUPAC[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)N5CCN(C6CCCC6)CC5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H41N5O9/c1-43-28-12-20(13-29(44-2)33(28)45-3)30-23-14-26-27(49-19-48-26)15-24(23)32(25-18-46-34(41)31(25)30)40-16-21(36-37-40)17-47-35(42)39-10-8-38(9-11-39)22-6-4-5-7-22/h12-16,22,25,30-32H,4-11,17-19H2,1-3H3/t25-,30+,31-,32+/m0/s1
InChIKeyNHBMUNQPIRLIHW-QGWJVEIISA-N
MW675.74 g/mol
LogP3.75
Rot. Bonds8

About [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate

[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate (PubChem CID 71699638) has the molecular formula C35H41N5O9 and a molecular weight of 675.74 g/mol. Its IUPAC name is [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate
PubChem CID71699638
Molecular FormulaC35H41N5O9
Molecular Weight675.74 g/mol
Exact Mass675.29
IUPAC Name[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)N5CCN(C6CCCC6)CC5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H41N5O9/c1-43-28-12-20(13-29(44-2)33(28)45-3)30-23-14-26-27(49-19-48-26)15-24(23)32(25-18-46-34(41)31(25)30)40-16-21(36-37-40)17-47-35(42)39-10-8-38(9-11-39)22-6-4-5-7-22/h12-16,22,25,30-32H,4-11,17-19H2,1-3H3/t25-,30+,31-,32+/m0/s1
InChIKeyNHBMUNQPIRLIHW-QGWJVEIISA-N
XLogP3.75
TPSA135.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate with MolForge

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Related Compounds

(5S,5aS,8aR,9R)-5-[4-[(dimethylamino)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 54769189
(5S,5aS,8aR,9R)-5-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 25033285
(5S,5aS,8aR,9R)-5-(4-ethyltriazol-1-yl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 53248794
[(2R,3R,4S,5R,6R)-6-[[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 24796109
(5S,5aS,8aR,9R)-5-[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71493887
(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71494529
(5S,5aS,8aR,9R)-5-[4-[[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 71494830
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 24772974
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methyl-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 155561398
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-[(6-methoxy-2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 155510612
methyl 1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]tetrazole-5-carboxylate
CID 122180883
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722

Frequently Asked Questions

What is the IUPAC name of [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate?
The IUPAC name of [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate (CID 71699638) is [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate.
What is the SMILES notation for [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate?
The canonical SMILES for [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3cc(COC(=O)N5CCN(C6CCCC6)CC5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate?
The InChIKey is NHBMUNQPIRLIHW-QGWJVEIISA-N. The full InChI is InChI=1S/C35H41N5O9/c1-43-28-12-20(13-29(44-2)33(28)45-3)30-23-14-26-27(49-19-48-26)15-24(23)32(25-18-46-34(41)31(25)30)40-16-21(36-37-40)17-47-35(42)39-10-8-38(9-11-39)22-6-4-5-7-22/h12-16,22,25,30-32H,4-11,17-19H2,1-3H3/t25-,30+,31-,32+/m0/s1.
What are the key properties of [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate?
[1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate has a molecular weight of 675.74 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]triazol-4-yl]methyl 4-cyclopentylpiperazine-1-carboxylate is sourced from PubChem (CID 71699638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).