6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C25H27Cl2N3O2 — CID 129103171

IUPAC6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C25H27Cl2N3O2/c26-20-3-1-4-21(24(20)27)29-13-11-28(12-14-29)9-2-5-22(31)19-15-17-6-7-23(32)30-10-8-18(16-19)25(17)30/h1,3-4,15-16H,2,5-14H2
InChIKeySMCWUBAJDPUTDT-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.61
Rot. Bonds6

About 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129103171) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129103171
Molecular FormulaC25H27Cl2N3O2
Molecular Weight472.42 g/mol
Exact Mass471.15
IUPAC Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C25H27Cl2N3O2/c26-20-3-1-4-21(24(20)27)29-13-11-28(12-14-29)9-2-5-22(31)19-15-17-6-7-23(32)30-10-8-18(16-19)25(17)30/h1,3-4,15-16H,2,5-14H2
InChIKeySMCWUBAJDPUTDT-UHFFFAOYSA-N
XLogP4.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129103171) is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is SMCWUBAJDPUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O2/c26-20-3-1-4-21(24(20)27)29-13-11-28(12-14-29)9-2-5-22(31)19-15-17-6-7-23(32)30-10-8-18(16-19)25(17)30/h1,3-4,15-16H,2,5-14H2.
What are the key properties of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 472.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129103171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).