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

C27H35N3O — CID 135319637

IUPAC6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(N2CCN(CCCCc3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
InChIInChI=1S/C27H35N3O/c1-20-6-5-8-25(21(20)2)29-16-14-28(15-17-29)12-4-3-7-22-18-23-9-10-26(31)30-13-11-24(19-22)27(23)30/h5-6,8,18-19H,3-4,7,9-17H2,1-2H3
InChIKeyYGRYBAHCSWVCRF-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.28
Rot. Bonds6

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

6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 135319637) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID135319637
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESCc1cccc(N2CCN(CCCCc3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C
InChIInChI=1S/C27H35N3O/c1-20-6-5-8-25(21(20)2)29-16-14-28(15-17-29)12-4-3-7-22-18-23-9-10-26(31)30-13-11-24(19-22)27(23)30/h5-6,8,18-19H,3-4,7,9-17H2,1-2H3
InChIKeyYGRYBAHCSWVCRF-UHFFFAOYSA-N
XLogP4.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
CID 15104503
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
CID 155980992
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]aniline;dihydrochloride
CID 10224460
6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 19612122
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
1-[2-(benzenesulfonyl)ethyl]-4-(2,3-dimethylphenyl)piperazine
CID 51170901
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
6-(aminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 82506343
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 135319637) is 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-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-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is Cc1cccc(N2CCN(CCCCc3cc4c5c(c3)CCN5C(=O)CC4)CC2)c1C.
What is the InChIKey of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is YGRYBAHCSWVCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-20-6-5-8-25(21(20)2)29-16-14-28(15-17-29)12-4-3-7-22-18-23-9-10-26(31)30-13-11-24(19-22)27(23)30/h5-6,8,18-19H,3-4,7,9-17H2,1-2H3.
What are the key properties of 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 417.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 135319637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).