5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C23H29N5O — CID 131635613

IUPAC5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)CC2N1
InChIInChI=1S/C23H29N5O/c29-23-25-21-7-6-20(13-22(21)26-23)28-10-8-27(9-11-28)16-17-12-19(15-24-14-17)18-4-2-1-3-5-18/h1-5,12,14-15,20-22H,6-11,13,16H2,(H2,25,26,29)
InChIKeyWSMRGXUZUVBXMJ-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.47
Rot. Bonds4

About 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635613) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635613
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)CC2N1
InChIInChI=1S/C23H29N5O/c29-23-25-21-7-6-20(13-22(21)26-23)28-10-8-27(9-11-28)16-17-12-19(15-24-14-17)18-4-2-1-3-5-18/h1-5,12,14-15,20-22H,6-11,13,16H2,(H2,25,26,29)
InChIKeyWSMRGXUZUVBXMJ-UHFFFAOYSA-N
XLogP2.47
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635613) is 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(N3CCN(Cc4cncc(-c5ccccc5)c4)CC3)CC2N1.
What is the InChIKey of 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is WSMRGXUZUVBXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c29-23-25-21-7-6-20(13-22(21)26-23)28-10-8-27(9-11-28)16-17-12-19(15-24-14-17)18-4-2-1-3-5-18/h1-5,12,14-15,20-22H,6-11,13,16H2,(H2,25,26,29).
What are the key properties of 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 391.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-phenyl-3-pyridinyl)methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).