1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one

C47H50N6O3 — CID 99687838

IUPAC1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(C[C@@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C47H50N6O3/c54-33(29-48-21-25-50(26-22-48)45-39-15-5-1-11-35(39)36-12-2-6-16-40(36)45)31-52-43-19-9-10-20-44(43)53(47(52)56)32-34(55)30-49-23-27-51(28-24-49)46-41-17-7-3-13-37(41)38-14-4-8-18-42(38)46/h1-20,33-34,45-46,54-55H,21-32H2/t33-,34-/m0/s1
InChIKeyRVIXWRRXGWSMFX-HEVIKAOCSA-N
MW746.96 g/mol
LogP5.30
Rot. Bonds10

About 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one

1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one (PubChem CID 99687838) has the molecular formula C47H50N6O3 and a molecular weight of 746.96 g/mol. Its IUPAC name is 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one
PubChem CID99687838
Molecular FormulaC47H50N6O3
Molecular Weight746.96 g/mol
Exact Mass746.39
IUPAC Name1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(C[C@@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C47H50N6O3/c54-33(29-48-21-25-50(26-22-48)45-39-15-5-1-11-35(39)36-12-2-6-16-40(36)45)31-52-43-19-9-10-20-44(43)53(47(52)56)32-34(55)30-49-23-27-51(28-24-49)46-41-17-7-3-13-37(41)38-14-4-8-18-42(38)46/h1-20,33-34,45-46,54-55H,21-32H2/t33-,34-/m0/s1
InChIKeyRVIXWRRXGWSMFX-HEVIKAOCSA-N
XLogP5.30
TPSA80.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one?
The IUPAC name of 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one (CID 99687838) is 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one?
The canonical SMILES for 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one is O=c1n(C[C@@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one?
The InChIKey is RVIXWRRXGWSMFX-HEVIKAOCSA-N. The full InChI is InChI=1S/C47H50N6O3/c54-33(29-48-21-25-50(26-22-48)45-39-15-5-1-11-35(39)36-12-2-6-16-40(36)45)31-52-43-19-9-10-20-44(43)53(47(52)56)32-34(55)30-49-23-27-51(28-24-49)46-41-17-7-3-13-37(41)38-14-4-8-18-42(38)46/h1-20,33-34,45-46,54-55H,21-32H2/t33-,34-/m0/s1.
What are the key properties of 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one?
1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one has a molecular weight of 746.96 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropyl]benzimidazol-2-one is sourced from PubChem (CID 99687838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).