11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C25H28ClN7O2 — CID 171772745

IUPAC11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCC(=O)N1CCN(c2cnc3c(c2)n(Cc2ccc(Cl)cc2)c(=O)n2c(C(C)(C)C)nnc32)CC1
InChIInChI=1S/C25H28ClN7O2/c1-16(34)30-9-11-31(12-10-30)19-13-20-21(27-14-19)22-28-29-23(25(2,3)4)33(22)24(35)32(20)15-17-5-7-18(26)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyJVBBYPRBQKNGEG-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.11
Rot. Bonds3

About 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 171772745) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

Compound Name11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
PubChem CID171772745
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
SMILESCC(=O)N1CCN(c2cnc3c(c2)n(Cc2ccc(Cl)cc2)c(=O)n2c(C(C)(C)C)nnc32)CC1
InChIInChI=1S/C25H28ClN7O2/c1-16(34)30-9-11-31(12-10-30)19-13-20-21(27-14-19)22-28-29-23(25(2,3)4)33(22)24(35)32(20)15-17-5-7-18(26)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyJVBBYPRBQKNGEG-UHFFFAOYSA-N
XLogP3.11
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one with MolForge

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Related Compounds

4-[5-tert-butyl-8-[(4-chlorophenyl)methyl]-7-oxo-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl]piperazine-1-carboxylic acid
CID 146296022
5-tert-butyl-8-[(4-chlorophenyl)methyl]-11-[(3R)-3-hydroxypyrrolidin-1-yl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 171772675
5-tert-butyl-8-[(4-methoxyphenyl)methyl]-11-piperazin-1-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 171772740
8-[(4-chlorophenyl)methyl]-5-[(2-methyl-3-pyridinyl)methyl]-11-morpholin-4-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146296052
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
5-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 109231183
3-[(4-chlorophenyl)methyl]-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569481
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848
4-(4-acetylpiperazin-1-yl)-1-benzyl-6-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile
CID 143011038
2-tert-butyl-3-[(4-chlorophenyl)methyl]-5,6-dihydrocyclopenta[d]imidazol-4-one
CID 58460143

Frequently Asked Questions

What is the IUPAC name of 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The IUPAC name of 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 171772745) is 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.
What is the SMILES notation for 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The canonical SMILES for 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is CC(=O)N1CCN(c2cnc3c(c2)n(Cc2ccc(Cl)cc2)c(=O)n2c(C(C)(C)C)nnc32)CC1.
What is the InChIKey of 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
The InChIKey is JVBBYPRBQKNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-16(34)30-9-11-31(12-10-30)19-13-20-21(27-14-19)22-28-29-23(25(2,3)4)33(22)24(35)32(20)15-17-5-7-18(26)8-6-17/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?
11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 494.00 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-acetylpiperazin-1-yl)-5-tert-butyl-8-[(4-chlorophenyl)methyl]-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 171772745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).