8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

C32H36N6O2 — CID 110173140

IUPAC8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)n(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccc(=O)[nH]c3n12
InChIInChI=1S/C32H36N6O2/c1-3-27-33-23(2)29-32(40)37(26-15-16-28(39)34-31(26)38(27)29)18-10-17-35-19-21-36(22-20-35)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,30H,3,10,17-22H2,1-2H3,(H,34,39)
InChIKeyPQOFGUPZZCKMKP-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.01
Rot. Bonds8

About 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione

8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (PubChem CID 110173140) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.

Molecular Properties

Compound Name8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
PubChem CID110173140
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
SMILESCCc1nc(C)c2c(=O)n(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccc(=O)[nH]c3n12
InChIInChI=1S/C32H36N6O2/c1-3-27-33-23(2)29-32(40)37(26-15-16-28(39)34-31(26)38(27)29)18-10-17-35-19-21-36(22-20-35)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,30H,3,10,17-22H2,1-2H3,(H,34,39)
InChIKeyPQOFGUPZZCKMKP-UHFFFAOYSA-N
XLogP4.01
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione with MolForge

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Related Compounds

3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173169
8-[3-[4-[bis(4-fluorophenyl)methyl]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 110173116
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
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]quinazoline-2,4-dione
CID 13488383
1-benzhydryl-4-butylpiperazine
CID 13416419
4-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 12020216
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-2-phenylindole
CID 4680797
1-benzhydryl-4-octylpiperazine
CID 12006583
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-chloro-1H-benzimidazol-2-one
CID 13105521
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-benzylbenzimidazol-2-one;dihydrochloride
CID 20506369
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methyl-1-prop-1-en-2-ylbenzimidazol-2-one
CID 20506317
3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173130

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The IUPAC name of 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione (CID 110173140) is 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione.
What is the SMILES notation for 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The canonical SMILES for 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is CCc1nc(C)c2c(=O)n(CCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)c3ccc(=O)[nH]c3n12.
What is the InChIKey of 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
The InChIKey is PQOFGUPZZCKMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-3-27-33-23(2)29-32(40)37(26-15-16-28(39)34-31(26)38(27)29)18-10-17-35-19-21-36(22-20-35)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,30H,3,10,17-22H2,1-2H3,(H,34,39).
What are the key properties of 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione?
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione has a molecular weight of 536.68 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione is sourced from PubChem (CID 110173140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).