8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C25H28ClN5O2 — CID 110188156

IUPAC8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-33-23-10-9-21-24(27-23)30-12-2-4-22(30)25(32)31(21)13-3-11-28-14-16-29(17-15-28)18-19-5-7-20(26)8-6-19/h2,4-10,12H,3,11,13-18H2,1H3
InChIKeyYNDSLBRPHCOPIJ-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.52
Rot. Bonds7

About 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110188156) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110188156
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCOc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN5O2/c1-33-23-10-9-21-24(27-23)30-12-2-4-22(30)25(32)31(21)13-3-11-28-14-16-29(17-15-28)18-19-5-7-20(26)8-6-19/h2,4-10,12H,3,11,13-18H2,1H3
InChIKeyYNDSLBRPHCOPIJ-UHFFFAOYSA-N
XLogP3.52
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188160
3-(12-methoxy-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propyl-pyridin-4-ylazanium chloride
CID 110188064
5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 57382073
12-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188733
8-[3-(4-benzylpiperidin-1-yl)propyl]-12-methoxy-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173293
5-[3-(4-pyrimidin-5-ylpiperazin-1-yl)propyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 135371809
8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
CID 135372994
5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-8-pentan-2-yloxypyrrolo[1,2-a]quinoxalin-4-one
CID 165030358
8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173232
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
N-[(4-chlorophenyl)methyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522604
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553448

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110188156) is 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is COc1ccc2c(n1)n1cccc1c(=O)n2CCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is YNDSLBRPHCOPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-33-23-10-9-21-24(27-23)30-12-2-4-22(30)25(32)31(21)13-3-11-28-14-16-29(17-15-28)18-19-5-7-20(26)8-6-19/h2,4-10,12H,3,11,13-18H2,1H3.
What are the key properties of 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 465.99 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110188156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).