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

C24H26ClN7O3 — CID 146296022

IUPAC4-[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
SMILESCC(C)(C)c1nnc2c3ncc(N4CCN(C(=O)O)CC4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12
InChIInChI=1S/C24H26ClN7O3/c1-24(2,3)21-28-27-20-19-18(12-17(13-26-19)29-8-10-30(11-9-29)23(34)35)31(22(33)32(20)21)14-15-4-6-16(25)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,34,35)
InChIKeySDKGKAAAHQFHSI-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.24
Rot. Bonds3

About 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

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 (PubChem CID 146296022) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID146296022
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name4-[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
SMILESCC(C)(C)c1nnc2c3ncc(N4CCN(C(=O)O)CC4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12
InChIInChI=1S/C24H26ClN7O3/c1-24(2,3)21-28-27-20-19-18(12-17(13-26-19)29-8-10-30(11-9-29)23(34)35)31(22(33)32(20)21)14-15-4-6-16(25)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,34,35)
InChIKeySDKGKAAAHQFHSI-UHFFFAOYSA-N
XLogP3.24
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)-2-methylpropan-1-one
CID 41245497
4-quinolin-3-ylpiperazine-1-carboxylic acid
CID 69402111
4-[(4-chlorophenyl)methyl]-1-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46260289
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123796335
8-(4-acetylpiperazin-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66491438
4-[6-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 155272504
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nnc2c3ncc(N4CCN(C(=O)O)CC4)cc3n(Cc3ccc(Cl)cc3)c(=O)n12.
What is the InChIKey of 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?
The InChIKey is SDKGKAAAHQFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-24(2,3)21-28-27-20-19-18(12-17(13-26-19)29-8-10-30(11-9-29)23(34)35)31(22(33)32(20)21)14-15-4-6-16(25)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 495.97 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146296022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).