4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile

C25H37N5O4S — CID 18540420

IUPAC4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile
SMILESCC(=O)N1CCN(CCCN2CC3CN(CCCS(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)CC1
InChIInChI=1S/C25H37N5O4S/c1-21(31)30-13-11-27(12-14-30)8-2-9-28-17-23-19-29(20-24(18-28)34-23)10-3-15-35(32,33)25-6-4-22(16-26)5-7-25/h4-7,23-24H,2-3,8-15,17-20H2,1H3
InChIKeySPBJMZJIAVIRMV-UHFFFAOYSA-N
MW503.67 g/mol
LogP0.66
Rot. Bonds9

About 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile

4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile (PubChem CID 18540420) has the molecular formula C25H37N5O4S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile
PubChem CID18540420
Molecular FormulaC25H37N5O4S
Molecular Weight503.67 g/mol
Exact Mass503.26
IUPAC Name4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile
SMILESCC(=O)N1CCN(CCCN2CC3CN(CCCS(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)CC1
InChIInChI=1S/C25H37N5O4S/c1-21(31)30-13-11-27(12-14-30)8-2-9-28-17-23-19-29(20-24(18-28)34-23)10-3-15-35(32,33)25-6-4-22(16-26)5-7-25/h4-7,23-24H,2-3,8-15,17-20H2,1H3
InChIKeySPBJMZJIAVIRMV-UHFFFAOYSA-N
XLogP0.66
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile?
The IUPAC name of 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile (CID 18540420) is 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile?
The canonical SMILES for 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile is CC(=O)N1CCN(CCCN2CC3CN(CCCS(=O)(=O)c4ccc(C#N)cc4)CC(C2)O3)CC1.
What is the InChIKey of 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile?
The InChIKey is SPBJMZJIAVIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4S/c1-21(31)30-13-11-27(12-14-30)8-2-9-28-17-23-19-29(20-24(18-28)34-23)10-3-15-35(32,33)25-6-4-22(16-26)5-7-25/h4-7,23-24H,2-3,8-15,17-20H2,1H3.
What are the key properties of 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile?
4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile has a molecular weight of 503.67 g/mol, XLogP of 0.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-[3-(4-acetylpiperazin-1-yl)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propylsulfonyl]benzonitrile is sourced from PubChem (CID 18540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).