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

C24H29N7O2 — CID 171772740

IUPAC5-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
SMILESCOc1ccc(Cn2c(=O)n3c(C(C)(C)C)nnc3c3ncc(N4CCNCC4)cc32)cc1
InChIInChI=1S/C24H29N7O2/c1-24(2,3)22-28-27-21-20-19(13-17(14-26-20)29-11-9-25-10-12-29)30(23(32)31(21)22)15-16-5-7-18(33-4)8-6-16/h5-8,13-14,25H,9-12,15H2,1-4H3
InChIKeyKQCCNUPSEVSEON-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.20
Rot. Bonds4

About 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

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 (PubChem CID 171772740) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171772740
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name5-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
SMILESCOc1ccc(Cn2c(=O)n3c(C(C)(C)C)nnc3c3ncc(N4CCNCC4)cc32)cc1
InChIInChI=1S/C24H29N7O2/c1-24(2,3)22-28-27-21-20-19(13-17(14-26-20)29-11-9-25-10-12-29)30(23(32)31(21)22)15-16-5-7-18(33-4)8-6-16/h5-8,13-14,25H,9-12,15H2,1-4H3
InChIKeyKQCCNUPSEVSEON-UHFFFAOYSA-N
XLogP2.20
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
8-[(4-methoxyphenyl)methyl]-4-(2-methylpropyl)-11-morpholin-4-yl-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146301230
8-[(4-chlorophenyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-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 146301113
1-[3-chloro-5-[(4-methoxyphenyl)methoxy]phenyl]piperazine
CID 18545431
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
4-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-1,5-naphthyridin-2-one
CID 167037612
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
1-[(3-methoxy-5-piperazin-1-ylphenyl)methyl]quinolin-2-one
CID 10473020
1-(5-methoxy-3-pyridinyl)piperazine;dihydrochloride
CID 126809385
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2c(=O)n3c(C(C)(C)C)nnc3c3ncc(N4CCNCC4)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is KQCCNUPSEVSEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-24(2,3)22-28-27-21-20-19(13-17(14-26-20)29-11-9-25-10-12-29)30(23(32)31(21)22)15-16-5-7-18(33-4)8-6-16/h5-8,13-14,25H,9-12,15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 447.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171772740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).