but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C30H40FN3O9 — CID 69408070

IUPACbut-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(O)C=CC(=O)O.O=C1C2CC(O)C(O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36FN3O5.C4H4O4/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34;5-3(6)1-2-4(7)8/h6-7,14,18-20,22-23,31-32H,1-5,8-13,15-16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGNCKZPBGLSIKLF-UHFFFAOYSA-N
MW605.66 g/mol
LogP1.49
Rot. Bonds9

About but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 69408070) has the molecular formula C30H40FN3O9 and a molecular weight of 605.66 g/mol. Its IUPAC name is but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID69408070
Molecular FormulaC30H40FN3O9
Molecular Weight605.66 g/mol
Exact Mass605.27
IUPAC Namebut-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(O)C=CC(=O)O.O=C1C2CC(O)C(O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36FN3O5.C4H4O4/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34;5-3(6)1-2-4(7)8/h6-7,14,18-20,22-23,31-32H,1-5,8-13,15-16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGNCKZPBGLSIKLF-UHFFFAOYSA-N
XLogP1.49
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.66
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 69408070) is but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(O)C=CC(=O)O.O=C1C2CC(O)C(O)CC2C(=O)N1CCCN1CCN(c2cc(F)ccc2OC2CCCC2)CC1.
What is the InChIKey of but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GNCKZPBGLSIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5.C4H4O4/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34;5-3(6)1-2-4(7)8/h6-7,14,18-20,22-23,31-32H,1-5,8-13,15-16H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 605.66 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 69408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).